1-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 558130
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1F)NCc1cccnc1
• InChI: InChI=1S/C24H29FN4O2/c25-22-6-2-1-5-21(22)24(31)29-14-9-20(10-15-29)28-12-7-19(8-13-28)23(30)27-17-18-4-3-11-26-16-18/h1-6,11,16,19-20H,7-10,12-15,17H2,(H,27,30)
• InChIKey: LBJPHPAHAMIKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2-fluorobenzoyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9199454
• LogD (pH = 7.4): -0.35274377
• Log P: 1.437391
• 摩尔折射率: 118.1538 cm^3
• 极化性: 44.896908 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: 0.12
• LOG S: -4.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5