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

• ChemBase编号: 594286
• 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)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC(CN1CCc1c[nH]cn1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-19(9-14-2-3-16-17(8-14)25-13-24-16)6-4-18(23)22(11-19)7-5-15-10-20-12-21-15/h2-3,8,10,12H,4-7,9,11,13H2,1H3,(H,20,21)
• InChIKey: NDHPKJRMNKWYOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1686822
• LogD (pH = 7.4): 1.9056971
• Log P: 1.957703
• 摩尔折射率: 92.8328 cm^3
• 极化性: 36.262352 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: 2.41
• LOG S: -4.5
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5