3-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}pentane-1,2-dione

• ChemBase编号: 387385
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1)C(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C23H29N3O2/c1-5-16(3)22(27)23(28)26-11-7-10-19(14-26)21-20(13-24-17(4)25-21)18-9-6-8-15(2)12-18/h6,8-9,12-13,16,19H,5,7,10-11,14H2,1-4H3
• InChIKey: KHCJVVFNKPIEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}pentane-1,2-dione
• IUPAC传统名: 3-methyl-1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}pentane-1,2-dione
• 别名: 3-methyl-1-{3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6953
• LogD (pH = 7.4): 4.6954246
• Log P: 4.695426
• 摩尔折射率: 111.1075 cm^3
• 极化性: 43.83884 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.44
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4