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

• ChemBase编号: 764528
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc(nc(c1)CCC)C)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-3-5-17-11-20(23-14(2)22-17)24-9-4-6-16(12-24)21(25)15-7-8-18-19(10-15)27-13-26-18/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3
• InChIKey: NRBJTTBVHADXST-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]-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-2-methyl-6-propylpyrimidine
• 别名: 1,3-benzodioxol-5-yl[1-(2-methyl-6-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): 2.6980329
• LogD (pH = 7.4): 4.0242
• Log P: 4.1759343
• 摩尔折射率: 103.7201 cm^3
• 极化性: 39.321167 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