N-cyclopentyl-N-ethyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 381159
• Molecular Formular: C24H38N4O
• Molecular Mass: 398.58472
• Monoisotopic Mass: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(C1CCCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C1CCCC1
• InChI: InChI=1S/C24H38N4O/c1-2-28(23-7-3-4-8-23)24(29)21-6-5-15-27(19-21)22-11-16-26(17-12-22)18-20-9-13-25-14-10-20/h9-10,13-14,21-23H,2-8,11-12,15-19H2,1H3
• InChIKey: NGHSOOIGXHIIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-ethyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-N-ethyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-cyclopentyl-N-ethyl-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3884027
• LogD (pH = 7.4): -0.34195343
• Log P: 2.3047137
• Molar Refractivity: 118.9002 cm^3
• Polarizability: 46.502155 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -2.91
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6