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

• ChemBase编号: 591645
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(n[nH]c1C)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1n[nH]c(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16(21-20-12)9-22-10-18(2,6-5-17(22)23)8-13-3-4-14-15(7-13)25-11-24-14/h3-4,7H,5-6,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: SDNNZOHSNHHLEC-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-1,2,4-triazol-3-yl)methyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 9.043921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2413878
• LogD (pH = 7.4): 2.2323651
• Log P: 2.2418416
• 摩尔折射率: 92.5137 cm^3
• 极化性: 35.31785 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: 2.05
• LOG S: -3.85
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4