1-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 552860
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O5/c1-13-11-22(19(25)20-18(13)24)12-17(23)21-9-7-16(8-10-21)27-15-5-3-14(26-2)4-6-15/h3-6,11,16H,7-10,12H2,1-2H3,(H,20,24,25)
• InChIKey: WVOOGTWOHSDWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3768548
• LogD (pH = 7.4): 0.3757947
• Log P: 0.37686834
• 摩尔折射率: 97.3707 cm^3
• 极化性: 37.615963 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.96
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 4