(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-acetamidoethyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 340224
• Molecular Formular: C31H36N4O3
• Molecular Mass: 512.64254
• Monoisotopic Mass: 512.27874103
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCNC(=O)C)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H36N4O3/c1-21(36)32-13-14-33-30(37)27-16-28(31(38)34-29-12-11-24-7-4-8-26(24)17-29)20-35(19-27)18-22-9-10-23-5-2-3-6-25(23)15-22/h2-3,5-6,9-12,15,17,27-28H,4,7-8,13-14,16,18-20H2,1H3,(H,32,36)(H,33,37)(H,34,38)/t27-,28+/m0/s1
• InChIKey: ZHFQWBJHZGYEMQ-WUFINQPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-acetamidoethyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-acetamidoethyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-[2-(acetylamino)ethyl]-N'-(2,3-dihydro-1H-inden-5-yl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238713
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.048701763
• LogD (pH = 7.4): 1.4400967
• Log P: 3.392373
• Molar Refractivity: 150.6357 cm^3
• Polarizability: 58.585228 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 5.16
• LOG S: -4.88
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8