1-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 701470
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(cc(nc1C)CCNC(=O)C1CCN(CC1)C1CCCCC1)O
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-14-21-16(13-18(24)22-14)7-10-20-19(25)15-8-11-23(12-9-15)17-5-3-2-4-6-17/h13,15,17H,2-12H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: VPCSNLDIVUIMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.127172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.213522
• LogD (pH = 7.4): -0.26387414
• Log P: 2.381696
• 摩尔折射率: 98.476 cm^3
• 极化性: 37.972214 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.34
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5