4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-5-propylpyrimidine

• ChemBase编号: 445925
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2ncncc2CCC)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: CCCc1cncnc1N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H27N3O3/c1-4-6-16-12-22-14-23-21(16)24-10-5-7-17(13-24)20(25)15-8-9-18(26-2)19(11-15)27-3/h8-9,11-12,14,17H,4-7,10,13H2,1-3H3
• InChIKey: YZDAUBNXESRBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-5-propylpyrimidine
• IUPAC传统名: 4-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-5-propylpyrimidine
• 别名: (3,4-dimethoxyphenyl)[1-(5-propylpyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.311499
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6165502
• LogD (pH = 7.4): 3.8193316
• Log P: 3.8227103
• 摩尔折射率: 106.679 cm^3
• 极化性: 40.12641 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.99
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7