2-methyl-4-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 378579
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2,25)12-11-16-7-9-17(10-8-16)20(24)23-14-4-6-19(23)18-5-3-13-22-15-18/h3,5,7-10,13,15,19,25H,4,6,11-12,14H2,1-2H3
• InChIKey: FTAQEDOLBCIVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(3-pyridinyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.838049
• LogD (pH = 7.4): 2.9056823
• Log P: 2.9066353
• 摩尔折射率: 99.8256 cm^3
• 极化性: 38.238914 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5