1-[4-(4-methoxybutyl)piperazin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 535709
• 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)N1CCN(CC1)CCCCOC
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H31N3O2/c1-18-17-19-7-3-4-8-20(19)24(18)11-9-21(25)23-14-12-22(13-15-23)10-5-6-16-26-2/h3-4,7-8,17H,5-6,9-16H2,1-2H3
• InChIKey: QDTPKVQCWQRPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybutyl)piperazin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxybutyl)piperazin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: 1-{3-[4-(4-methoxybutyl)piperazin-1-yl]-3-oxopropyl}-2-methyl-1H-indole

理论计算性质

JChem

• LogD (pH = 7.4): 1.8580825
• Log P: 2.2281172
• 摩尔折射率: 106.1941 cm^3
• 极化性: 42.11068 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20960668

Provided by Chembridge

• Log P: 3.41
• LOG S: -4.71
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0