4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine

• ChemBase编号: 418351
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)cc(ncn1)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)17-11-20(23-13-22-17)24-9-5-6-16(12-24)21(25)15-7-8-18(26-3)19(10-15)27-4/h7-8,10-11,13-14,16H,5-6,9,12H2,1-4H3
• InChIKey: PENKSDPMZICNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-6-isopropylpyrimidine
• 别名: (3,4-dimethoxyphenyl)[1-(6-isopropylpyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.311602
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3023846
• LogD (pH = 7.4): 3.783386
• Log P: 3.7950437
• 摩尔折射率: 106.2287 cm^3
• 极化性: 40.124226 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: 3.44
• LOG S: -4.83
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6