2-[(2-phenylethyl)(pyridin-3-ylmethyl)amino]butan-1-ol

• ChemBase编号: 684657
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N(Cc1cnccc1)(CCc1ccccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cccnc1)CCc1ccccc1)CO
• InChI: InChI=1S/C18H24N2O/c1-2-18(15-21)20(14-17-9-6-11-19-13-17)12-10-16-7-4-3-5-8-16/h3-9,11,13,18,21H,2,10,12,14-15H2,1H3
• InChIKey: KWYKSTHJGPIJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-phenylethyl)(pyridin-3-ylmethyl)amino]butan-1-ol
• IUPAC传统名: 2-[(2-phenylethyl)(pyridin-3-ylmethyl)amino]butan-1-ol
• 别名: 2-[(2-phenylethyl)(pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.112565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34973678
• LogD (pH = 7.4): 1.1101583
• Log P: 2.9590998
• 摩尔折射率: 87.0465 cm^3
• 极化性: 34.01491 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -1.44
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 8