N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 763148
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(N1CCC(CNC(=O)c2cc(C3CNCCC3)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)CNC(=O)c1cccc(c1)C1CCCNC1)C1CC1
• InChI: InChI=1S/C22H31N3O2/c26-21(19-4-1-3-18(13-19)20-5-2-10-23-15-20)24-14-16-8-11-25(12-9-16)22(27)17-6-7-17/h1,3-4,13,16-17,20,23H,2,5-12,14-15H2,(H,24,26)
• InChIKey: MVAUENCQBBRNDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4914767
• LogD (pH = 7.4): -0.7493392
• Log P: 1.7246783
• Molar Refractivity: 107.3166 cm^3
• Polarizability: 41.25165 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.46
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5