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

• ChemBase编号: 717243
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)C1CCC=CC1)c1ccncc1
• InChI: InChI=1S/C28H30N4O/c1-20-6-5-9-24(18-20)25-19-30-27(22-10-14-29-15-11-22)31-26(25)21-12-16-32(17-13-21)28(33)23-7-3-2-4-8-23/h2-3,5-6,9-11,14-15,18-19,21,23H,4,7-8,12-13,16-17H2,1H3
• InChIKey: BMADPUCVZFCHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-5-(3-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): 4.933905
• LogD (pH = 7.4): 4.9364896
• Log P: 4.936523
• 摩尔折射率: 143.0617 cm^3
• 极化性: 52.314346 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -6.3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4