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

• ChemBase编号: 848258
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H25N3OS/c1-15-5-4-8-21-18(15)13-22-9-11-23(12-10-22)20(24)17-14-25-19-7-3-2-6-16(17)19/h4-5,8,14H,2-3,6-7,9-13H2,1H3
• InChIKey: UMAAZOJQXGDZCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.172653
• LogD (pH = 7.4): 3.5765631
• Log P: 3.5851874
• 摩尔折射率: 102.4807 cm^3
• 极化性: 38.758785 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3