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

• ChemBase编号: 695980
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(cc(nc1C)CCNC(=O)C1CN(C(C)C)CCC1)O
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)20-8-4-5-13(10-20)16(22)17-7-6-14-9-15(21)19-12(3)18-14/h9,11,13H,4-8,10H2,1-3H3,(H,17,22)(H,18,19,21)
• InChIKey: OFGNQNWOYAUWAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.063065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9501784
• LogD (pH = 7.4): -0.71890795
• Log P: 1.5914127
• 摩尔折射率: 86.4752 cm^3
• 极化性: 33.18017 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: -0.42
• LOG S: -2.39
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5