3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 424014
• 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(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-3-5-17-16(12-22-23-17)20(25)24-9-4-8-21(2,13-24)11-15-6-7-18-19(10-15)27-14-26-18/h6-7,10,12H,3-5,8-9,11,13-14H2,1-2H3,(H,22,23)
• InChIKey: JKVZOEFCGUFAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.646693
• LogD (pH = 7.4): 3.6468043
• Log P: 3.6468427
• 摩尔折射率: 103.9112 cm^3
• 极化性: 39.646408 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 3.86
• LOG S: -5.59
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5