2-(2-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 713700
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N(Cc1c(OCCO)cccc1)(Cc1ccncc1)C(CC)C
• Canonical SMILES: OCCOc1ccccc1CN(C(CC)C)Cc1ccncc1
• InChI: InChI=1S/C19H26N2O2/c1-3-16(2)21(14-17-8-10-20-11-9-17)15-18-6-4-5-7-19(18)23-13-12-22/h4-11,16,22H,3,12-15H2,1-2H3
• InChIKey: PQPYPPRNJNCVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(pyridin-4-ylmethyl)(sec-butyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(2-{[sec-butyl(pyridin-4-ylmethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09290124
• LogD (pH = 7.4): 1.8608208
• Log P: 2.8695753
• 摩尔折射率: 93.5033 cm^3
• 极化性: 36.58435 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.46
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 9