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

• ChemBase编号: 547768
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCNc1cnccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCNc1cccnc1
• InChI: InChI=1S/C21H32N4O2/c26-20-10-9-18(16-25(20)15-17-6-2-1-3-7-17)21(27)24-13-5-12-23-19-8-4-11-22-14-19/h4,8,11,14,17-18,23H,1-3,5-7,9-10,12-13,15-16H2,(H,24,27)
• InChIKey: OKTARWPWMZQRRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.757666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8058911
• LogD (pH = 7.4): 1.1087015
• Log P: 1.1150905
• 摩尔折射率: 107.2967 cm^3
• 极化性: 40.9974 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.69
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8