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

• ChemBase编号: 689974
• 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(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)CC
• InChI: InChI=1S/C21H34N4O2/c1-2-24(13-14-26)21(27)19-6-4-10-25(17-19)20-7-11-23(12-8-20)16-18-5-3-9-22-15-18/h3,5,9,15,19-20,26H,2,4,6-8,10-14,16-17H2,1H3
• InChIKey: ABYDETPMLUIKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-1'-(pyridin-3-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): -4.341361
• LogD (pH = 7.4): -2.4147031
• Log P: 0.25990984
• 摩尔折射率: 108.7793 cm^3
• 极化性: 42.314384 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