1-(cyclohexylmethyl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 843768
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1CN(C(=O)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H32N4O3/c1-15-12-16(2)25(21(28)23-15)11-10-22-20(27)18-8-9-19(26)24(14-18)13-17-6-4-3-5-7-17/h12,17-18H,3-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: GMWGNHNPMNZEBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.728799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86219597
• LogD (pH = 7.4): 0.8621966
• Log P: 0.8621966
• 摩尔折射率: 108.6075 cm^3
• 极化性: 41.355946 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.74
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6