2-(3,4-dimethoxyphenyl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 380970
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CC(c2ncncc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C19H23N3O3/c1-24-17-6-5-14(10-18(17)25-2)11-19(23)22-9-3-4-15(12-22)16-7-8-20-13-21-16/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3
• InChIKey: ITEATSYNUQEWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[(3,4-dimethoxyphenyl)acetyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5695037
• LogD (pH = 7.4): 1.5695302
• Log P: 1.5695305
• 摩尔折射率: 94.8056 cm^3
• 极化性: 36.542454 Å^3
• 极化表面积: 64.55 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: 1.18
• LOG S: -2.7
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5