1-(3-methylpyridin-2-yl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazine

• ChemBase编号: 557613
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-5-4-8-20-18(14)21-9-11-22(12-10-21)19(23)17-16-7-3-2-6-15(16)13-24-17/h4-5,8,13H,2-3,6-7,9-12H2,1H3
• InChIKey: IHRFOWCTCDJQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1056714
• LogD (pH = 7.4): 4.149753
• Log P: 4.26482
• 摩尔折射率: 99.0483 cm^3
• 极化性: 36.54069 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2