2-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 385122
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)C(C)C)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)C(C)C)C
• InChI: InChI=1S/C21H27N3O/c1-14(2)21(25)24-10-6-9-18(13-24)20-19(12-22-16(4)23-20)17-8-5-7-15(3)11-17/h5,7-8,11-12,14,18H,6,9-10,13H2,1-4H3
• InChIKey: BYKRTVXWQIUROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-(1-isobutyryl-3-piperidinyl)-2-methyl-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.980919
• LogD (pH = 7.4): 3.9810436
• Log P: 3.9810452
• 摩尔折射率: 101.1605 cm^3
• 极化性: 40.106182 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: 2.5
• LOG S: -4.78
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2