1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 562963
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H27N3O2/c1-20(2)15-19(24)9-5-11-21(13-10-19)18(23)14-22-12-8-16-6-3-4-7-17(16)22/h3-4,6-8,12,24H,5,9-11,13-15H2,1-2H3
• InChIKey: FRLYITOXLLCOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(indol-1-yl)ethanone
• 别名: 4-[(dimethylamino)methyl]-1-(1H-indol-1-ylacetyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0836658
• LogD (pH = 7.4): -0.57491034
• Log P: 1.1919122
• 摩尔折射率: 96.019 cm^3
• 极化性: 38.426746 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.07
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4