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

• ChemBase编号: 826582
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N(CCN2C(=O)CCC(C2)(Cc2cc3c(OCO3)cc2)C)CCN1
• Canonical SMILES: O=C1CCC(CN1CCN1CCNC1=O)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O4/c1-19(11-14-2-3-15-16(10-14)26-13-25-15)5-4-17(23)22(12-19)9-8-21-7-6-20-18(21)24/h2-3,10H,4-9,11-13H2,1H3,(H,20,24)
• InChIKey: CAEXGCIOVDRYAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.979268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9973595
• LogD (pH = 7.4): 0.9973596
• Log P: 0.99735963
• 摩尔折射率: 94.9829 cm^3
• 极化性: 37.028824 Å^3
• 极化表面积: 71.11 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: 2.27
• LOG S: -3.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5