4-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-5-(4-methylphenyl)pyrimidine

• ChemBase编号: 407171
• 分子式: C27H31N3O
• 平均质量: 413.55454
• 单一同位素质量: 413.24671263
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)CC(c2c(c3ccc(cc3)C)cncn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cncnc1C1CCCN(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C27H31N3O/c1-19-7-9-20(10-8-19)24-16-28-18-29-25(24)22-6-5-15-30(17-22)26(31)21-11-13-23(14-12-21)27(2,3)4/h7-14,16,18,22H,5-6,15,17H2,1-4H3
• InChIKey: WNTGGCVWQGNXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-5-(4-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(4-tert-butylbenzoyl)piperidin-3-yl]-5-(4-methylphenyl)pyrimidine
• 别名: 4-[1-(4-tert-butylbenzoyl)-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): 5.610397
• LogD (pH = 7.4): 5.6104107
• Log P: 5.6104107
• 摩尔折射率: 126.6711 cm^3
• 极化性: 49.50983 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -7.04
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4