4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-5-(propan-2-yl)pyrimidine

• ChemBase编号: 699999
• 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)c(C(C)C)cncn1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1ncncc1C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)17-11-22-13-23-21(17)24-9-5-6-16(12-24)20(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: XHQBSYCBGJQWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-5-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-5-isopropylpyrimidine
• 别名: (3,4-dimethoxyphenyl)[1-(5-isopropylpyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.311497
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4710572
• LogD (pH = 7.4): 3.6620307
• Log P: 3.6651607
• 摩尔折射率: 106.6266 cm^3
• 极化性: 40.12587 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