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

• ChemBase编号: 732121
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H25N3O4/c1-13-18(20(25)22-14(2)21-13)12-19(24)23-10-8-17(9-11-23)27-16-6-4-15(26-3)5-7-16/h4-7,17H,8-12H2,1-3H3,(H,21,22,25)
• InChIKey: XMULOKRJRVBXLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3477264
• LogD (pH = 7.4): 0.342003
• Log P: 0.3478156
• 摩尔折射率: 101.8553 cm^3
• 极化性: 38.931377 Å^3
• 极化表面积: 80.23 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: 2.05
• LOG S: -3.66
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5