2,6-dimethyl-5-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 378592
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-14-6-4-8-18(10-14)27-13-17-7-5-9-24(12-17)20(25)11-19-15(2)22-16(3)23-21(19)26/h4,6,8,10,17H,5,7,9,11-13H2,1-3H3,(H,22,23,26)
• InChIKey: SMQYOXODMXDAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-(2-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5209746
• LogD (pH = 7.4): 1.5152531
• Log P: 1.5210657
• 摩尔折射率: 105.1525 cm^3
• 极化性: 40.001587 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 2.89
• LOG S: -4.36
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5