3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-methylpiperidine

• ChemBase编号: 460728
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O3/c1-14-9-16(22(3)21-14)19(24)23-8-4-7-20(2,12-23)11-15-5-6-17-18(10-15)26-13-25-17/h5-6,9-10H,4,7-8,11-13H2,1-3H3
• InChIKey: OMJZMSSRGSAOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylpyrazole-3-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1,3-dimethyl-1H-pyrazol-5-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): 2.545295
• LogD (pH = 7.4): 2.545414
• Log P: 2.5454154
• 摩尔折射率: 109.7768 cm^3
• 极化性: 37.73097 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -5.66
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3