5-(2-chlorophenyl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 742521
• 分子式: C24H24ClN3OS
• 平均质量: 437.98486
• 单一同位素质量: 437.13286108
• SMILES: c1(C(=O)N2CC(c3c(c4c(Cl)cccc4)cncn3)CCC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCCC(C1)c1ncncc1c1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3OS/c25-21-10-4-3-9-19(21)20-12-26-15-27-22(20)16-7-5-11-28(13-16)24(29)23-18-8-2-1-6-17(18)14-30-23/h3-4,9-10,12,14-16H,1-2,5-8,11,13H2
• InChIKey: ADOUAEJAQIHUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(2-chlorophenyl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-(2-chlorophenyl)-4-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.521103
• LogD (pH = 7.4): 5.5211134
• Log P: 5.5211134
• 摩尔折射率: 122.1409 cm^3
• 极化性: 47.401516 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.31
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3