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

• ChemBase编号: 317778
• 分子式: C32H28N4O
• 平均质量: 484.59092
• 单一同位素质量: 484.22631154
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C32H28N4O/c1-22-7-2-5-11-28(22)29-20-34-31(24-14-16-33-17-15-24)35-30(29)27-10-6-18-36(21-27)32(37)26-13-12-23-8-3-4-9-25(23)19-26/h2-5,7-9,11-17,19-20,27H,6,10,18,21H2,1H3
• InChIKey: YAMUJXHWJBAGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(2-methylphenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(2-methylphenyl)-4-[1-(2-naphthoyl)-3-piperidinyl]-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): 6.1328726
• LogD (pH = 7.4): 6.1354527
• Log P: 6.1354856
• 摩尔折射率: 157.7096 cm^3
• 极化性: 59.212246 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: 4.57
• LOG S: -6.97
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4