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

• ChemBase编号: 817285
• 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(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C20H32N4O2/c1-22(12-13-25)20(26)18-5-3-9-24(16-18)19-6-10-23(11-7-19)15-17-4-2-8-21-14-17/h2,4,8,14,18-19,25H,3,5-7,9-13,15-16H2,1H3
• InChIKey: RFKHQHMNULMTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-methyl-1'-(pyridin-3-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): -4.694866
• LogD (pH = 7.4): -2.8339322
• Log P: -0.09689811
• 摩尔折射率: 104.0307 cm^3
• 极化性: 40.472572 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