1-phenyl-4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 326614
• 分子式: C24H31N3OS
• 平均质量: 409.58744
• 单一同位素质量: 409.21878363
• SMILES: c1(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3OS/c28-24(22-18-29-23-11-5-4-10-21(22)23)27-12-6-9-20(17-27)26-15-13-25(14-16-26)19-7-2-1-3-8-19/h1-3,7-8,18,20H,4-6,9-17H2
• InChIKey: DZSSWCAAXCKQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-phenyl-4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-phenyl-4-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.85578
• LogD (pH = 7.4): 4.4979634
• Log P: 4.858823
• 摩尔折射率: 121.2348 cm^3
• 极化性: 45.672516 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.98
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3