4-(hydroxymethyl)-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}azepan-4-ol

• ChemBase编号: 818799
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(Cc2ccc(OCc3ncccc3)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H26N2O3/c23-16-20(24)9-3-12-22(13-10-20)14-17-5-7-19(8-6-17)25-15-18-4-1-2-11-21-18/h1-2,4-8,11,23-24H,3,9-10,12-16H2
• InChIKey: GLXCBWLEQAFLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[4-(pyridin-2-ylmethoxy)benzyl]azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.836433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5827011
• LogD (pH = 7.4): 0.14446059
• Log P: 1.4143329
• 摩尔折射率: 97.5482 cm^3
• 极化性: 38.30212 Å^3
• 极化表面积: 65.82 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: 0.03
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6