4-methyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(propan-2-yl)pyrimidine

• ChemBase编号: 639076
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H27N3O/c1-14(2)20-22-12-19(16(4)23-20)21(25)24-11-7-9-17(13-24)18-10-6-5-8-15(18)3/h5-6,8,10,12,14,17H,7,9,11,13H2,1-4H3
• InChIKey: AVUUTDIXDTWKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-methyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-isopropyl-4-methyl-5-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0229826
• LogD (pH = 7.4): 4.0230947
• Log P: 4.023096
• 摩尔折射率: 101.7612 cm^3
• 极化性: 38.425926 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: 3.07
• LOG S: -4.28
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3