4-[(dimethylamino)methyl]-1-{[4-(2-phenylethoxy)phenyl]methyl}azepan-4-ol

• ChemBase编号: 556507
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(Cc2ccc(cc2)OCCc2ccccc2)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccc(cc1)OCCc1ccccc1)C
• InChI: InChI=1S/C24H34N2O2/c1-25(2)20-24(27)14-6-16-26(17-15-24)19-22-9-11-23(12-10-22)28-18-13-21-7-4-3-5-8-21/h3-5,7-12,27H,6,13-20H2,1-2H3
• InChIKey: TVPZGXHSGUIFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[4-(2-phenylethoxy)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[4-(2-phenylethoxy)phenyl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[4-(2-phenylethoxy)benzyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.713728
• LogD (pH = 7.4): 0.30619675
• Log P: 3.5479412
• 摩尔折射率: 116.7091 cm^3
• 极化性: 45.59783 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.65
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8