(2,4,6-trimethyl-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 599154
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(Cc2c(c(c(cc2C)C)CO)C)C(c2ncccc2)CCC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN1CCCC1c1ccccn1)C
• InChI: InChI=1S/C20H26N2O/c1-14-11-15(2)18(13-23)16(3)17(14)12-22-10-6-8-20(22)19-7-4-5-9-21-19/h4-5,7,9,11,20,23H,6,8,10,12-13H2,1-3H3
• InChIKey: YVCIOGQAIDYMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-trimethyl-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2,4,6-trimethyl-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}phenyl)methanol
• 别名: {2,4,6-trimethyl-3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 15.066441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2248676
• LogD (pH = 7.4): 2.9982817
• Log P: 3.8935833
• 摩尔折射率: 95.76 cm^3
• 极化性: 36.800625 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -1.87
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4