1-cyclohexyl-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-4-carboxamide

• ChemBase编号: 854031
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(CCC(C(=O)NCCNc2cnccc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C19H30N4O/c24-19(22-12-11-21-17-5-4-10-20-15-17)16-8-13-23(14-9-16)18-6-2-1-3-7-18/h4-5,10,15-16,18,21H,1-3,6-9,11-14H2,(H,22,24)
• InChIKey: ARZWJCRXBKYCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(pyridin-3-ylamino)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(3-pyridinylamino)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.837609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2089128
• LogD (pH = 7.4): -1.1114625
• Log P: 1.5361106
• 摩尔折射率: 98.229 cm^3
• 极化性: 37.629894 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.48
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6