1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 683769
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O/c1-19-18(23)16-9-5-6-10-22(16)13-14-11-20-17(21-12-14)15-7-3-2-4-8-15/h11-12,15-16H,2-10,13H2,1H3,(H,19,23)
• InChIKey: ZOOZFNXAMJQTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.035587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1799139
• LogD (pH = 7.4): 2.3222878
• Log P: 2.4004962
• 摩尔折射率: 91.7824 cm^3
• 极化性: 35.51603 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.31
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4