7-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2,3-dimethyl-1H-indole

• ChemBase编号: 731080
• 分子式: C20H31N3
• 平均质量: 313.48024
• 单一同位素质量: 313.25179801
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H31N3/c1-6-18-13-22(10-11-23(18)14(2)3)12-17-8-7-9-19-15(4)16(5)21-20(17)19/h7-9,14,18,21H,6,10-13H2,1-5H3
• InChIKey: YKUOCGBJIDRBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2,3-dimethyl-1H-indole
• IUPAC传统名: 7-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-2,3-dimethyl-1H-indole
• 别名: 7-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-2,3-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 17.26954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.89036524
• LogD (pH = 7.4): 2.177599
• Log P: 4.2859874
• 摩尔折射率: 100.0384 cm^3
• 极化性: 39.916138 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.61
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4