4-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 594670
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)C2=CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1)C1=CCCCC1
• InChI: InChI=1S/C28H30N4O/c1-20-8-5-6-12-24(20)25-18-30-27(21-13-15-29-16-14-21)31-26(25)23-11-7-17-32(19-23)28(33)22-9-3-2-4-10-22/h5-6,8-9,12-16,18,23H,2-4,7,10-11,17,19H2,1H3
• InChIKey: RNXYTCPSXFNESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.235335
• LogD (pH = 7.4): 5.237917
• Log P: 5.23795
• 摩尔折射率: 142.667 cm^3
• 极化性: 52.31409 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: 4.43
• LOG S: -6.0
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4