6-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 826079
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: N1(C(CN(Cc2cc3n(ccc3cc2)C)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H29N3/c1-5-18-14-21(10-11-22(18)15(2)3)13-16-6-7-17-8-9-20(4)19(17)12-16/h6-9,12,15,18H,5,10-11,13-14H2,1-4H3
• InChIKey: PDSJCAPLQMFOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 6-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-1-methylindole
• 别名: 6-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.45457742
• LogD (pH = 7.4): 1.8628105
• Log P: 3.7966807
• 摩尔折射率: 94.7442 cm^3
• 极化性: 38.149143 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: 3.15
• LOG S: -3.07
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4