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

• ChemBase编号: 351035
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1(C(=O)C2CC=CCC2)CC(c2c(c3ccc(cc3)C)cncn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cncnc1C1CCCN(C1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H27N3O/c1-17-9-11-18(12-10-17)21-14-24-16-25-22(21)20-8-5-13-26(15-20)23(27)19-6-3-2-4-7-19/h2-3,9-12,14,16,19-20H,4-8,13,15H2,1H3
• InChIKey: XKGAHVYRHFXIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9627457
• LogD (pH = 7.4): 3.9627604
• Log P: 3.9627604
• 摩尔折射率: 109.6535 cm^3
• 极化性: 42.90481 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.64
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3