1-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 585978
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H25N3O2/c1-2-19-21-13-17(14-22-19)20(25)23-10-8-16(9-11-23)18(24)12-15-6-4-3-5-7-15/h3-7,13-14,16,18,24H,2,8-12H2,1H3
• InChIKey: LHCNMVZJHCUWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2830129
• LogD (pH = 7.4): 2.283025
• Log P: 2.283025
• 摩尔折射率: 98.4255 cm^3
• 极化性: 37.278904 Å^3
• 极化表面积: 66.32 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: 0.96
• LOG S: -2.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5