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

• ChemBase编号: 784305
• 分子式: C29H28N4OS
• 平均质量: 480.62382
• 单一同位素质量: 480.19838254
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3c3ccccc3)c3cnccc3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C29H28N4OS/c34-29(27-24-11-5-4-9-23(24)19-35-27)33-15-12-21(13-16-33)26-25(20-7-2-1-3-8-20)18-31-28(32-26)22-10-6-14-30-17-22/h1-3,6-8,10,14,17-19,21H,4-5,9,11-13,15-16H2
• InChIKey: LGCDGTIGNTYAPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7609067
• LogD (pH = 7.4): 5.7695136
• Log P: 5.7696247
• 摩尔折射率: 150.7443 cm^3
• 极化性: 54.93599 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: 4.4
• LOG S: -7.56
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4