1-(cyclohexylmethyl)-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 710007
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCNc1cnccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C20H30N4O2/c25-19-9-8-17(15-24(19)14-16-5-2-1-3-6-16)20(26)23-12-11-22-18-7-4-10-21-13-18/h4,7,10,13,16-17,22H,1-3,5-6,8-9,11-12,14-15H2,(H,23,26)
• InChIKey: BFSQWNNJQGQWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(3-pyridinylamino)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.671168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7786411
• LogD (pH = 7.4): 1.0497483
• Log P: 1.0551307
• 摩尔折射率: 102.4313 cm^3
• 极化性: 39.1578 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7