3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 624358
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C(=O)(N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N4O3/c1-23(12-16-7-8-19-20(11-16)30-15-29-19)9-4-10-27(13-23)22(28)18-6-3-2-5-17(18)21-24-14-25-26-21/h2-3,5-8,11,14H,4,9-10,12-13,15H2,1H3,(H,24,25,26)
• InChIKey: SQSFLXGVIQSWCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.086502
• LogD (pH = 7.4): 4.070979
• Log P: 4.086744
• 摩尔折射率: 124.677 cm^3
• 极化性: 43.584854 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.34
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4