1-cyclopentyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 646021
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(CC(C(=O)NCCc2nc(nc(c2)O)C)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-20-15(11-17(23)21-13)8-9-19-18(24)14-5-4-10-22(12-14)16-6-2-3-7-16/h11,14,16H,2-10,12H2,1H3,(H,19,24)(H,20,21,23)
• InChIKey: GYYLFGIKCCFQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.14494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4941889
• LogD (pH = 7.4): -0.59829104
• Log P: 2.1073964
• 摩尔折射率: 93.721 cm^3
• 极化性: 36.133244 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: 0.2
• LOG S: -3.1
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5