5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-2-one

• ChemBase编号: 734812
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1nc[nH]c1C
• Canonical SMILES: O=C1CCC(CN1Cc1nc[nH]c1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-13-15(21-11-20-13)9-22-10-19(2,6-5-18(22)23)8-14-3-4-16-17(7-14)25-12-24-16/h3-4,7,11H,5-6,8-10,12H2,1-2H3,(H,20,21)
• InChIKey: KWJWHHNKFUSAFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.315979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0358448
• LogD (pH = 7.4): 1.830657
• Log P: 1.9202515
• 摩尔折射率: 93.2831 cm^3
• 极化性: 36.18472 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.33
• LOG S: -4.55
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4