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

• ChemBase编号: 495955
• 分子式: C20H31FN4O
• 平均质量: 362.4847432
• 单一同位素质量: 362.24818985
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCCF
• Canonical SMILES: FCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H31FN4O/c21-8-3-10-24-12-6-19(7-13-24)25-11-2-5-18(16-25)20(26)23-15-17-4-1-9-22-14-17/h1,4,9,14,18-19H,2-3,5-8,10-13,15-16H2,(H,23,26)
• InChIKey: PICAIPIWUVUNRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7503414
• LogD (pH = 7.4): -2.344133
• Log P: 0.63047737
• 摩尔折射率: 102.3073 cm^3
• 极化性: 39.53682 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.52
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7