1-(cyclohexylmethyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 583310
• 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)NCCNc1c(cncc1)C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCNc1ccncc1C
• InChI: InChI=1S/C21H32N4O2/c1-16-13-22-10-9-19(16)23-11-12-24-21(27)18-7-8-20(26)25(15-18)14-17-5-3-2-4-6-17/h9-10,13,17-18H,2-8,11-12,14-15H2,1H3,(H,22,23)(H,24,27)
• InChIKey: XJNZHKLVDNNIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.701751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58396864
• LogD (pH = 7.4): 0.6363465
• Log P: 1.5685521
• 摩尔折射率: 107.4725 cm^3
• 极化性: 40.91697 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: 2.48
• LOG S: -4.03
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7