3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 780183
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H27N3O3S/c1-19-14-16-6-4-3-5-15(16)13-17(19)18(22)21-9-7-20(8-10-21)11-12-25(2,23)24/h3-6,17H,7-14H2,1-2H3
• InChIKey: ZUXXRLNTOVXWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-({4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.767633
• LogD (pH = 7.4): -0.20148219
• Log P: -0.18830769
• 摩尔折射率: 99.4733 cm^3
• 极化性: 39.40542 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.21
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4