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

• ChemBase编号: 828835
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCN(CC1)CCCCO
• Canonical SMILES: OCCCCN1CCN(CC1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H29N3O2/c1-17-16-18-6-2-3-7-19(18)23(17)10-8-20(25)22-13-11-21(12-14-22)9-4-5-15-24/h2-3,6-7,16,24H,4-5,8-15H2,1H3
• InChIKey: RBOGUOWMQIKRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxybutyl)piperazin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-hydroxybutyl)piperazin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: 4-{4-[3-(2-methyl-1H-indol-1-yl)propanoyl]piperazin-1-yl}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23090772
• LogD (pH = 7.4): 1.3230217
• Log P: 1.5849907
• 摩尔折射率: 101.4429 cm^3
• 极化性: 40.191006 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.02
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 7