3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 791611
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H29N3O3/c1-4-6-17-12-18(24(3)23-17)21(26)25-10-5-9-22(2,14-25)13-16-7-8-19-20(11-16)28-15-27-19/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3
• InChIKey: WIEIBSQQZRAJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6904306
• LogD (pH = 7.4): 3.6905189
• Log P: 3.69052
• 摩尔折射率: 119.0047 cm^3
• 极化性: 41.40672 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -6.71
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5