5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(pyridin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 596285
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1ccncc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccncc1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O3/c1-20(11-16-2-3-17-18(10-16)25-14-24-17)7-4-19(23)22(13-20)12-15-5-8-21-9-6-15/h2-3,5-6,8-10H,4,7,11-14H2,1H3
• InChIKey: UCZYTNSICVPYRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.430412
• LogD (pH = 7.4): 2.5383964
• Log P: 2.540016
• 摩尔折射率: 93.5439 cm^3
• 极化性: 36.69429 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.76
• LOG S: -3.4
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4