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

• ChemBase编号: 580769
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H25N3O4/c1-14-12-15(2)23(20(25)21-14)13-19(24)22-10-8-16(9-11-22)27-18-7-5-4-6-17(18)26-3/h4-7,12,16H,8-11,13H2,1-3H3
• InChIKey: PLRAPFFNSXKXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.226213
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6483501
• LogD (pH = 7.4): 0.6483502
• Log P: 0.6483502
• 摩尔折射率: 102.4187 cm^3
• 极化性: 38.93377 Å^3
• 极化表面积: 71.44 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: 0
• Log P: 1.41
• LOG S: -3.11
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5