4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 361223
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-14-9-17(23-15(2)22-14)20(25)24-8-4-7-21(3,12-24)11-16-5-6-18-19(10-16)27-13-26-18/h5-6,9-10H,4,7-8,11-13H2,1-3H3
• InChIKey: RMBJSEMOWOBLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2,6-dimethylpyrimidine
• 别名: 4-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2661572
• LogD (pH = 7.4): 3.2662606
• Log P: 3.266262
• 摩尔折射率: 101.9126 cm^3
• 极化性: 39.136543 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.65
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3