2-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-indole

• ChemBase编号: 580929
• 分子式: C20H31N3
• 平均质量: 313.48024
• 单一同位素质量: 313.25179801
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C20H31N3/c1-6-18-13-22(9-10-23(18)15(2)3)14-19-12-17-11-16(4)7-8-20(17)21(19)5/h7-8,11-12,15,18H,6,9-10,13-14H2,1-5H3
• InChIKey: GVGBJBVEHFMKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1,5-dimethyl-1H-indole
• IUPAC传统名: 2-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-1,5-dimethylindole
• 别名: 2-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-1,5-dimethyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9090432
• LogD (pH = 7.4): 2.3543055
• Log P: 4.230103
• 摩尔折射率: 99.6629 cm^3
• 极化性: 39.914238 Å^3
• 极化表面积: 11.41 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: 0
• Log P: 3.61
• LOG S: -3.56
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4