1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(pyridin-4-yl)piperazine

• ChemBase编号: 850691
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H19N3OS/c22-18(17-13-14-3-1-2-4-16(14)23-17)21-11-9-20(10-12-21)15-5-7-19-8-6-15/h1-8,17H,9-13H2
• InChIKey: HLWMGUXSUUUMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-(pyridin-4-yl)piperazine
• 别名: 1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• Acid pKa: 18.417658
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1980033
• LogD (pH = 7.4): 1.3463118
• Log P: 2.180934
• 摩尔折射率: 94.1113 cm^3
• 极化性: 35.84435 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: 2.09
• LOG S: -3.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2