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

• ChemBase ID: 323413
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(C1CCCC1)CCC
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C1CCCC1
• InChI: InChI=1S/C25H40N4O/c1-2-15-29(24-7-3-4-8-24)25(30)22-6-5-16-28(20-22)23-11-17-27(18-12-23)19-21-9-13-26-14-10-21/h9-10,13-14,22-24H,2-8,11-12,15-20H2,1H3
• InChIKey: UMOOROUJGKDEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8658818
• LogD (pH = 7.4): 0.18056898
• Log P: 2.8272362
• Molar Refractivity: 123.4242 cm^3
• Polarizability: 48.346516 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.46
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7