(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 688550
• Molecular Formular: C27H40N4O
• Molecular Mass: 436.6327
• Monoisotopic Mass: 436.32021192
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(CNC(=O)[C@H]1CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C27H40N4O/c1-21(2)16-28-27(32)26-15-23(18-30-12-10-29(3)11-13-30)19-31(20-26)17-22-8-9-24-6-4-5-7-25(24)14-22/h4-9,14,21,23,26H,10-13,15-20H2,1-3H3,(H,28,32)/t23-,26-/m1/s1
• InChIKey: YESMBSLPNHDLSP-ZEQKJWHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-isobutyl-5-[(4-methyl-1-piperazinyl)methyl]-1-(2-naphthylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.017437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.633683
• LogD (pH = 7.4): 0.23726572
• Log P: 3.3198912
• Molar Refractivity: 133.8203 cm^3
• Polarizability: 53.55419 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -2.37
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 6