[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 505457
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C(=O)(N1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)c1cnc(nc1)C
• Canonical SMILES: O=C(c1cnc(nc1)C)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C24H25N3O2/c1-18-25-16-19(17-26-18)23(28)27-14-12-22(13-15-27)24(29,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,16-17,22,29H,12-15H2,1H3
• InChIKey: FINKQCYHCBQGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]diphenylmethanol
• 别名: {1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7578154
• LogD (pH = 7.4): 2.7578328
• Log P: 2.7578337
• 摩尔折射率: 113.7468 cm^3
• 极化性: 43.259007 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.76
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4