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

• ChemBase编号: 338990
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H30N4O2/c24-13-12-22-10-6-18(7-11-22)23-9-3-4-16(15-23)19(25)21-14-17-5-1-2-8-20-17/h1-2,5,8,16,18,24H,3-4,6-7,9-15H2,(H,21,25)
• InChIKey: UQPMHXYTHSYXLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.338424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2259398
• LogD (pH = 7.4): -3.033681
• Log P: -0.23910229
• 摩尔折射率: 98.6118 cm^3
• 极化性: 38.632023 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