4-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-4-yl)methyl]azepan-4-ol

• ChemBase编号: 428367
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c12ccn(c1cccc2CN1CCC(CN(C)C)(O)CCC1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C20H31N3O/c1-4-23-13-9-18-17(7-5-8-19(18)23)15-22-12-6-10-20(24,11-14-22)16-21(2)3/h5,7-9,13,24H,4,6,10-12,14-16H2,1-3H3
• InChIKey: VLJXWSAYQIPGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-4-yl)methyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[(1-ethylindol-4-yl)methyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-4-yl)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2488627
• LogD (pH = 7.4): -1.5925876
• Log P: 2.3717241
• 摩尔折射率: 101.6101 cm^3
• 极化性: 40.557827 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.46
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5