1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-4-phenylpiperidin-4-ol

• ChemBase编号: 626079
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-17-24-16-20(21(25-17)18-8-4-2-5-9-18)22(27)26-14-12-23(28,13-15-26)19-10-6-3-7-11-19/h2-11,16,28H,12-15H2,1H3
• InChIKey: LMYIYISSXUERDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-4-phenylpiperidin-4-ol
• 别名: 1-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7198236
• LogD (pH = 7.4): 2.7199826
• Log P: 2.7199848
• 摩尔折射率: 109.2092 cm^3
• 极化性: 42.799084 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3