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

• ChemBase编号: 767961
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(CNC(=O)C2CCN(CC2)CCO)c2cnccc2)CCCCC1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c25-14-13-23-11-6-17(7-12-23)20(26)22-16-19(18-5-4-8-21-15-18)24-9-2-1-3-10-24/h4-5,8,15,17,19,25H,1-3,6-7,9-14,16H2,(H,22,26)
• InChIKey: XVPBLKVMZSAJMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.331779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.826054
• LogD (pH = 7.4): -1.4201504
• Log P: 0.42548996
• 摩尔折射率: 103.6682 cm^3
• 极化性: 40.471954 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -0.92
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7