(2-methoxy-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol

• ChemBase编号: 417207
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(ccc(c1)CN(Cc1ncccc1)CC(C)C)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C19H26N2O2/c1-15(2)11-21(13-18-6-4-5-9-20-18)12-16-7-8-19(23-3)17(10-16)14-22/h4-10,15,22H,11-14H2,1-3H3
• InChIKey: FGHKPXAZCULQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxy-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2-methoxy-5-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol
• 别名: (5-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-2-methoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.675482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41826016
• LogD (pH = 7.4): 2.173435
• Log P: 2.8221972
• 摩尔折射率: 93.5575 cm^3
• 极化性: 36.579037 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -1.39
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8