4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-6-methyl-2-propylpyrimidine

• ChemBase编号: 365053
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc(nc(c1)C)CCC)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-3-5-19-22-14(2)10-20(23-19)24-9-4-6-16(12-24)21(25)15-7-8-17-18(11-15)27-13-26-17/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3
• InChIKey: QWMKCWRGZAWRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-6-methyl-2-propylpyrimidine
• 别名: 1,3-benzodioxol-5-yl[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.268389
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.702871
• LogD (pH = 7.4): 4.0258775
• Log P: 4.1759343
• 摩尔折射率: 103.7201 cm^3
• 极化性: 39.32127 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: 3.16
• LOG S: -4.58
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5