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

• ChemBase ID: 538645
• Molecular Formular: C23H38N4O
• Molecular Mass: 386.57402
• Monoisotopic Mass: 386.30456186
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C(CC)CC)C
• Canonical SMILES: CCC(N(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C)CC
• InChI: InChI=1S/C23H38N4O/c1-4-21(5-2)25(3)23(28)20-9-7-13-27(18-20)22-10-14-26(15-11-22)17-19-8-6-12-24-16-19/h6,8,12,16,20-22H,4-5,7,9-11,13-15,17-18H2,1-3H3
• InChIKey: LKJBBFMWXRIRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.18964
• LogD (pH = 7.4): -0.26298165
• Log P: 2.4116316
• Molar Refractivity: 115.9538 cm^3
• Polarizability: 45.391872 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: 2.37
• LOG S: -2.74
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7