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

• ChemBase编号: 679642
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)C)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H27N3O3S/c1-16-15-17-5-3-4-6-18(17)22(16)8-7-19(23)21-11-9-20(10-12-21)13-14-26(2,24)25/h3-6,15H,7-14H2,1-2H3
• InChIKey: OSLUKVNQEWLFMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2451507
• LogD (pH = 7.4): 0.3755197
• Log P: 0.37746286
• 摩尔折射率: 103.708 cm^3
• 极化性: 41.883804 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.82
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6