3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-methylpiperidine

• ChemBase编号: 844767
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N3O3/c1-4-24-12-17(15(2)22-24)20(25)23-9-5-8-21(3,13-23)11-16-6-7-18-19(10-16)27-14-26-18/h6-7,10,12H,4-5,8-9,11,13-14H2,1-3H3
• InChIKey: WYUPTZGJHNVARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9820876
• LogD (pH = 7.4): 2.9822206
• Log P: 2.9822223
• 摩尔折射率: 114.6479 cm^3
• 极化性: 39.567074 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.63
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4