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

• ChemBase编号: 607919
• 分子式: C20H31FN4O
• 平均质量: 362.4847432
• 单一同位素质量: 362.24818985
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCCF
• Canonical SMILES: FCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H31FN4O/c21-9-4-11-24-13-7-19(8-14-24)25-12-3-5-17(16-25)20(26)23-15-18-6-1-2-10-22-18/h1-2,6,10,17,19H,3-5,7-9,11-16H2,(H,23,26)
• InChIKey: SLMCSMNRDCIRII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6130943
• LogD (pH = 7.4): -2.2434075
• Log P: 0.7119492
• 摩尔折射率: 101.7851 cm^3
• 极化性: 39.537655 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