1-(1-benzoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 385977
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C24H30N4O2/c29-23(26-17-19-6-4-12-25-16-19)21-9-5-13-28(18-21)22-10-14-27(15-11-22)24(30)20-7-2-1-3-8-20/h1-4,6-8,12,16,21-22H,5,9-11,13-15,17-18H2,(H,26,29)
• InChIKey: NQEMKGASHHKHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-benzoyl-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.284659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9951042
• LogD (pH = 7.4): -0.63193315
• Log P: 1.4505966
• 摩尔折射率: 117.7834 cm^3
• 极化性: 45.228336 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5