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

• ChemBase编号: 558430
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(CNC(=O)C2CCN(CC2)CC)c2cnccc2)CCCCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H32N4O/c1-2-23-13-8-17(9-14-23)20(25)22-16-19(18-7-6-10-21-15-18)24-11-4-3-5-12-24/h6-7,10,15,17,19H,2-5,8-9,11-14,16H2,1H3,(H,22,25)
• InChIKey: UPMFPPLSTQEGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-ethyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)piperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.26
• LOG S: -1.49
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 102.1245 cm^3
• 极化性: 39.85867 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.7801485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.013381
• LogD (pH = 7.4): -0.8050285
• Log P: 1.4724