2-methyl-5-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 634382
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H27N3O2/c1-15-6-3-4-8-18(15)10-9-17-7-5-11-24(14-17)20(25)12-19-13-22-16(2)23-21(19)26/h3-4,6,8,13,17H,5,7,9-12,14H2,1-2H3,(H,22,23,26)
• InChIKey: VDSCISVDWOSKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2-methyl-5-(2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4027736
• LogD (pH = 7.4): 2.397325
• Log P: 2.4029045
• 摩尔折射率: 102.5406 cm^3
• 极化性: 39.242405 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.54
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5