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

• ChemBase编号: 774803
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H32N4O2/c25-14-4-10-23-12-7-19(8-13-23)24-11-3-5-17(16-24)20(26)22-15-18-6-1-2-9-21-18/h1-2,6,9,17,19,25H,3-5,7-8,10-16H2,(H,22,26)
• InChIKey: FIKPXHIMZCAXJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4368143
• LogD (pH = 7.4): -3.0949755
• Log P: -0.17914255
• 摩尔折射率: 103.4772 cm^3
• 极化性: 40.473392 Å^3
• 极化表面积: 68.7 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: 2
• Log P: -0.38
• LOG S: -1.51
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7