1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 723992
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C21H31N3O2/c1-17-15-18-7-4-5-8-19(18)24(17)13-9-20(25)23-12-6-10-21(26,11-14-23)16-22(2)3/h4-5,7-8,15,26H,6,9-14,16H2,1-3H3
• InChIKey: WURNBTITZZWDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-3-(2-methylindol-1-yl)propan-1-one
• 别名: 4-[(dimethylamino)methyl]-1-[3-(2-methyl-1H-indol-1-yl)propanoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6470917
• LogD (pH = 7.4): -0.13833627
• Log P: 1.6284863
• 摩尔折射率: 105.8681 cm^3
• 极化性: 42.03617 Å^3
• 极化表面积: 48.71 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: 2.41
• LOG S: -3.87
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5