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

• ChemBase编号: 658740
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H29N3O3/c1-5-25-16(3)20(15(2)23-25)21(26)24-10-6-9-22(4,13-24)12-17-7-8-18-19(11-17)28-14-27-18/h7-8,11H,5-6,9-10,12-14H2,1-4H3
• InChIKey: OZLPNHVEVQNIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(1-ethyl-3,5-dimethyl-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): 3.181328
• LogD (pH = 7.4): 3.181778
• Log P: 3.1817837
• 摩尔折射率: 119.7976 cm^3
• 极化性: 41.328114 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: 3.64
• LOG S: -6.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4