2-(cyclohex-1-en-1-yl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 653701
• 分子式: C29H32N4O
• 平均质量: 452.59058
• 单一同位素质量: 452.25761166
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CC1=CCCCC1
• InChI: InChI=1S/C29H32N4O/c1-21-8-5-6-12-25(21)26-20-31-29(24-11-7-15-30-19-24)32-28(26)23-13-16-33(17-14-23)27(34)18-22-9-3-2-4-10-22/h5-9,11-12,15,19-20,23H,2-4,10,13-14,16-18H2,1H3
• InChIKey: PBFNTAYTUAISLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• Log P: 5.054788
• 摩尔折射率: 147.3702 cm^3
• 极化性: 54.162853 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0460744
• LogD (pH = 7.4): 5.054677

Provided by Chembridge

• Log P: 3.8
• LOG S: -6.68
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0