3-(3,4-dimethoxyphenyl)-1-[4-(pyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 461679
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)CCC(c2ncncc2)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCC(CC2)c2ccncn2)ccc1OC
• InChI: InChI=1S/C20H25N3O3/c1-25-18-5-3-15(13-19(18)26-2)4-6-20(24)23-11-8-16(9-12-23)17-7-10-21-14-22-17/h3,5,7,10,13-14,16H,4,6,8-9,11-12H2,1-2H3
• InChIKey: MEFRPHJLAZSEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-[4-(pyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-[4-(pyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 4-{1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8581643
• LogD (pH = 7.4): 1.8581914
• Log P: 1.8581917
• 摩尔折射率: 99.5606 cm^3
• 极化性: 38.38275 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6