2-methyl-4-[4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)phenyl]butan-2-ol

• ChemBase编号: 859008
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N(C(c1ncccc1)C)(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H28N2O/c1-16(19-7-5-6-14-21-19)22(4)15-18-10-8-17(9-11-18)12-13-20(2,3)23/h5-11,14,16,23H,12-13,15H2,1-4H3
• InChIKey: PVEIPQDOFXHKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[1-(2-pyridinyl)ethyl]amino}methyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6192892
• LogD (pH = 7.4): 3.3033698
• Log P: 3.7347112
• 摩尔折射率: 96.257 cm^3
• 极化性: 37.703503 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.78
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7