4-methoxy-6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 627047
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2cc(ncn2)OC)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)c1ncnc(c1)OC
• InChI: InChI=1S/C19H23N3O3/c1-13-9-15(24-2)6-7-16(13)19(23)14-5-4-8-22(11-14)17-10-18(25-3)21-12-20-17/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3
• InChIKey: IFSGILNTLJMTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-methoxy-6-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]pyrimidine
• 别名: (4-methoxy-2-methylphenyl)[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.5512
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4366856
• LogD (pH = 7.4): 3.5267494
• Log P: 3.5280304
• 摩尔折射率: 97.7905 cm^3
• 极化性: 36.44991 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: 3.29
• LOG S: -4.5
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5