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

• ChemBase ID: 543740
• Molecular Formular: C23H38N4O
• Molecular Mass: 386.57402
• Monoisotopic Mass: 386.30456186
• SMILES: C1(C(=O)N(CCC(C)C)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CC(CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C23H38N4O/c1-19(2)8-13-25(3)23(28)21-7-5-12-27(18-21)22-9-14-26(15-10-22)17-20-6-4-11-24-16-20/h4,6,11,16,19,21-22H,5,7-10,12-15,17-18H2,1-3H3
• InChIKey: IPGAFOLOWFWJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.393846
• LogD (pH = 7.4): -0.5329125
• Log P: 2.204122
• Molar Refractivity: 116.1606 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