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

• ChemBase编号: 464599
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1(C(c2cnccc2)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C21H28N2O/c1-21(2,24)12-11-17-7-9-18(10-8-17)16-23-14-4-6-20(23)19-5-3-13-22-15-19/h3,5,7-10,13,15,20,24H,4,6,11-12,14,16H2,1-2H3
• InChIKey: LETNWDXGUXUJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[2-(pyridin-3-yl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(3-pyridinyl)-1-pyrrolidinyl]methyl}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): 0.46896043
• LogD (pH = 7.4): 2.1481123
• Log P: 3.5500395
• 摩尔折射率: 99.4965 cm^3
• 极化性: 38.80972 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -1.39
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6