4-[3-(2-methoxybenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

• ChemBase编号: 645364
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2cc(ncn2)COC)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H23N3O3/c1-24-12-15-10-18(21-13-20-15)22-9-5-6-14(11-22)19(23)16-7-3-4-8-17(16)25-2/h3-4,7-8,10,13-14H,5-6,9,11-12H2,1-2H3
• InChIKey: NVTGZGYVTDWPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxybenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[3-(2-methoxybenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• 别名: {1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}(2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.796756
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5148883
• LogD (pH = 7.4): 2.5348113
• Log P: 2.5350714
• 摩尔折射率: 97.0175 cm^3
• 极化性: 36.53613 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: 1.9
• LOG S: -3.31
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6