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

• ChemBase编号: 721217
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(CCC(C(=O)NCCNc2nccc(c2)C)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C20H32N4O/c1-16-7-10-21-19(15-16)22-11-12-23-20(25)17-8-13-24(14-9-17)18-5-3-2-4-6-18/h7,10,15,17-18H,2-6,8-9,11-14H2,1H3,(H,21,22)(H,23,25)
• InChIKey: MMNDRDSFXHMSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.884971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1814091
• LogD (pH = 7.4): -0.2922096
• Log P: 2.6439896
• 摩尔折射率: 103.5837 cm^3
• 极化性: 39.393677 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: 2.92
• LOG S: -4.21
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6