2-ethyl-5-{2-[2-(3-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 571441
• 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)CC)CC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCCC1c1cccc(c1)OC
• InChI: InChI=1S/C21H27N3O3/c1-4-19-22-14(2)17(21(26)23-19)13-20(25)24-11-6-5-10-18(24)15-8-7-9-16(12-15)27-3/h7-9,12,18H,4-6,10-11,13H2,1-3H3,(H,22,23,26)
• InChIKey: MMNCMTPKUKJMGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0306544
• LogD (pH = 7.4): 2.0245316
• Log P: 2.0307465
• 摩尔折射率: 104.9228 cm^3
• 极化性: 40.072754 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: 2.93
• LOG S: -4.4
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5