4-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-2-chlorophenol

• ChemBase编号: 406656
• 分子式: C17H21ClN2O
• 平均质量: 304.81444
• 单一同位素质量: 304.13424098
• SMILES: N(Cc1cnccc1)(Cc1cc(c(cc1)O)Cl)C(CC)C
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C17H21ClN2O/c1-3-13(2)20(12-15-5-4-8-19-10-15)11-14-6-7-17(21)16(18)9-14/h4-10,13,21H,3,11-12H2,1-2H3
• InChIKey: DKAQSKJVLSUHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-2-chlorophenol
• IUPAC传统名: 2-chloro-4-{[(pyridin-3-ylmethyl)(sec-butyl)amino]methyl}phenol
• 别名: 4-{[sec-butyl(pyridin-3-ylmethyl)amino]methyl}-2-chlorophenol

理论计算性质

JChem

• Acid pKa: 7.508307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1739258
• LogD (pH = 7.4): 2.719795
• Log P: 2.9334354
• 摩尔折射率: 87.5335 cm^3
• 极化性: 34.080032 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: 3.63
• LOG S: -1.63
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6