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

• ChemBase编号: 849120
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C1(C(=O)N(CCO)CC)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)CC
• InChI: InChI=1S/C21H34N4O2/c1-2-24(14-15-26)21(27)19-4-3-11-25(17-19)20-7-12-23(13-8-20)16-18-5-9-22-10-6-18/h5-6,9-10,19-20,26H,2-4,7-8,11-17H2,1H3
• InChIKey: LXWOTEKFRVHJTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4309735
• LogD (pH = 7.4): -2.4432347
• Log P: 0.25990984
• 摩尔折射率: 108.7793 cm^3
• 极化性: 42.314133 Å^3
• 极化表面积: 59.91 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: 1
• Log P: 0.64
• LOG S: -1.18
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7