5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 751987
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O3/c1-15-17(12-23-21(24-15)25(3)4)20(27)26-9-5-8-22(2,13-26)11-16-6-7-18-19(10-16)29-14-28-18/h6-7,10,12H,5,8-9,11,13-14H2,1-4H3
• InChIKey: UNTAUZWMBXPZGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0599036
• LogD (pH = 7.4): 3.0608616
• Log P: 3.0608737
• 摩尔折射率: 112.0348 cm^3
• 极化性: 42.193584 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.73
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4