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

• ChemBase编号: 720295
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(C(=O)N(CCO)C)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C20H32N4O2/c1-22(13-14-25)20(26)18-3-2-10-24(16-18)19-6-11-23(12-7-19)15-17-4-8-21-9-5-17/h4-5,8-9,18-19,25H,2-3,6-7,10-16H2,1H3
• InChIKey: GKNCIHPTFAMVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7845135
• LogD (pH = 7.4): -2.8618717
• Log P: -0.09689811
• 摩尔折射率: 104.0307 cm^3
• 极化性: 40.47232 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -1.93
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6