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

• ChemBase编号: 478546
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H30N4O2/c24-12-11-22-9-5-18(6-10-22)23-8-2-4-17(15-23)19(25)21-14-16-3-1-7-20-13-16/h1,3,7,13,17-18,24H,2,4-6,8-12,14-15H2,(H,21,25)
• InChIKey: XSURFCNZXTYAHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.232633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.36175
• LogD (pH = 7.4): -3.135175
• Log P: -0.32057416
• 摩尔折射率: 99.134 cm^3
• 极化性: 38.63118 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 0.22
• LOG S: -1.92
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6