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

• ChemBase编号: 348972
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(CC(C(=O)NCCCO)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H32N4O2/c25-14-2-8-22-20(26)18-3-1-11-24(16-18)19-6-12-23(13-7-19)15-17-4-9-21-10-5-17/h4-5,9-10,18-19,25H,1-3,6-8,11-16H2,(H,22,26)
• InChIKey: PMZMFLOLTVUDKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.644159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.9325743
• LogD (pH = 7.4): -3.0056617
• Log P: -0.26061442
• 摩尔折射率: 103.9994 cm^3
• 极化性: 40.47232 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: -0.14
• LOG S: -1.72
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7