1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-ethylpiperidine-3-carboxamide

• ChemBase编号: 383982
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C1(C(=O)N)(CN(Cc2cnc(nc2)C2CCCCC2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cnc(nc1)C1CCCCC1)C(=O)N
• InChI: InChI=1S/C19H30N4O/c1-2-19(18(20)24)9-6-10-23(14-19)13-15-11-21-17(22-12-15)16-7-4-3-5-8-16/h11-12,16H,2-10,13-14H2,1H3,(H2,20,24)
• InChIKey: COSIKYKXBUSFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-ethylpiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-ethylpiperidine-3-carboxamide
• 别名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-ethylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.75711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07644517
• LogD (pH = 7.4): 1.6948537
• Log P: 2.8848
• 摩尔折射率: 96.2437 cm^3
• 极化性: 37.357872 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 1.76
• LOG S: -3.11
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5