1-cyclohexyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 688715
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N(Cc1ccncc1)CCCO)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: OCCCN(C(=O)C1CCN(CC1)C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H33N3O2/c25-16-4-13-24(17-18-7-11-22-12-8-18)21(26)19-9-14-23(15-10-19)20-5-2-1-3-6-20/h7-8,11-12,19-20,25H,1-6,9-10,13-17H2
• InChIKey: JUXMNMSMRYFDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-(3-hydroxypropyl)-N-(4-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9891703
• LogD (pH = 7.4): -0.96496415
• Log P: 1.5796186
• 摩尔折射率: 104.6132 cm^3
• 极化性: 40.78732 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.04
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7