N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 657736
• 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)C1(N2CCCCC2)CCCCC1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)C1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-15-14-17(24)22-16(21-15)8-11-20-18(25)19(9-4-2-5-10-19)23-12-6-3-7-13-23/h14H,2-13H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: NOHHTNRLOVXDDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.478242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6442972
• LogD (pH = 7.4): -0.094025485
• Log P: 1.0887144
• 摩尔折射率: 99.2967 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: 1.66
• LOG S: -3.14
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5