1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-phenylpyrrolidin-3-ol

• ChemBase编号: 345467
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C1(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)(c1ccccc1)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-17-6-5-7-19(12-17)21-23-13-18(14-24-21)15-25-11-10-22(26,16-25)20-8-3-2-4-9-20/h2-9,12-14,26H,10-11,15-16H2,1H3
• InChIKey: PIYHTYWGSWMEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-phenylpyrrolidin-3-ol
• 别名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3-phenylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.669524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7294399
• LogD (pH = 7.4): 2.510109
• Log P: 3.6291428
• 摩尔折射率: 115.0784 cm^3
• 极化性: 40.837013 Å^3
• 极化表面积: 49.25 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: 2.96
• LOG S: -3.24
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4