1-cyclohexyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 787177
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)C1CN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCCC1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H30N4O2/c1-14-12-18(24)22-17(21-14)9-10-20-19(25)15-6-5-11-23(13-15)16-7-3-2-4-8-16/h12,15-16H,2-11,13H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: OZALLGXZHILPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclohexyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.215972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2064877
• LogD (pH = 7.4): -1.4357908
• Log P: 0.2672245
• 摩尔折射率: 99.2582 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.65
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5