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

• ChemBase编号: 713117
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H29FN4O2/c25-21-5-1-4-20(15-21)24(31)29-13-8-22(9-14-29)28-11-6-19(7-12-28)23(30)27-17-18-3-2-10-26-16-18/h1-5,10,15-16,19,22H,6-9,11-14,17H2,(H,27,30)
• InChIKey: KVPKDPIIOFJSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3-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): -1.931794
• LogD (pH = 7.4): -0.38249874
• Log P: 1.437391
• 摩尔折射率: 118.1538 cm^3
• 极化性: 44.895454 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: -4.15
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5