N-butyl-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 773383
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: C1(C(=O)N(CCCC)C)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H36N4O/c1-3-4-13-24(2)22(27)20-6-5-14-26(18-20)21-9-15-25(16-10-21)17-19-7-11-23-12-8-19/h7-8,11-12,20-21H,3-6,9-10,13-18H2,1-2H3
• InChIKey: SFIOBVCQSBFJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7705123
• LogD (pH = 7.4): -0.8478711
• Log P: 1.9171029
• Molar Refractivity: 111.612 cm^3
• Polarizability: 43.5472 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: 2.02
• LOG S: -2.34
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7