2-methyl-5-(3-methylphenyl)-4-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 318460
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C1(C(C1C(=O)N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1)(C)C)(C)C
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)C1C(C1(C)C)(C)C)C
• InChI: InChI=1S/C25H33N3O/c1-16-9-7-10-18(13-16)20-14-26-17(2)27-21(20)19-11-8-12-28(15-19)23(29)22-24(3,4)25(22,5)6/h7,9-10,13-14,19,22H,8,11-12,15H2,1-6H3
• InChIKey: KCACXCHPSKFDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-3-yl]pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8487105
• LogD (pH = 7.4): 4.848838
• Log P: 4.8488393
• 摩尔折射率: 117.4057 cm^3
• 极化性: 46.751957 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: 4.62
• LOG S: -5.65
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3