(3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 549982
• Molecular Formular: C32H30FN3O4
• Molecular Mass: 539.5967032
• Monoisotopic Mass: 539.22203468
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H30FN3O4/c33-27-8-10-28(11-9-27)35-32(38)26-15-25(31(37)34-16-21-6-12-29-30(14-21)40-20-39-29)18-36(19-26)17-22-5-7-23-3-1-2-4-24(23)13-22/h1-14,25-26H,15-20H2,(H,34,37)(H,35,38)/t25-,26+/m0/s1
• InChIKey: LAGWILGKHSASBR-IZZNHLLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)-1-(2-naphthylmethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.127255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.520392
• LogD (pH = 7.4): 2.934236
• Log P: 4.8532333
• Molar Refractivity: 150.9568 cm^3
• Polarizability: 58.89943 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.3
• LOG S: -5.36
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7