N-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 833431
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(CC(C(=O)NCC2(CO)CCC2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OCC1(CCC1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O2/c28-18-23(8-3-9-23)17-25-22(29)20-5-2-11-27(16-20)21-6-12-26(13-7-21)15-19-4-1-10-24-14-19/h1,4,10,14,20-21,28H,2-3,5-9,11-13,15-18H2,(H,25,29)
• InChIKey: SNJWCRONHAVOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8906121
• LogD (pH = 7.4): -2.0251126
• Log P: 0.6919035
• Molar Refractivity: 115.5575 cm^3
• Polarizability: 45.269222 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -1.18
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7