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

• ChemBase编号: 498963
• 分子式: C29H27FN4OS
• 平均质量: 498.6142832
• 单一同位素质量: 498.18896072
• SMILES: c1(C(=O)N2CC(c3nc(ncc3c3c(F)cccc3)c3cnccc3)CCC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C29H27FN4OS/c30-25-12-4-3-11-23(25)24-16-32-28(19-8-5-13-31-15-19)33-26(24)20-9-6-14-34(17-20)29(35)27-22-10-2-1-7-21(22)18-36-27/h3-5,8,11-13,15-16,18,20H,1-2,6-7,9-10,14,17H2
• InChIKey: NOECZKDCSAZBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-2-(pyridin-3-yl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(2-fluorophenyl)-2-(pyridin-3-yl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-(2-fluorophenyl)-2-(3-pyridinyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.0539136
• LogD (pH = 7.4): 6.062425
• Log P: 6.062535
• 摩尔折射率: 150.8067 cm^3
• 极化性: 54.56523 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -7.55
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4