5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylpiperidin-2-one

• ChemBase编号: 503521
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(CN2C(=O)CCC(C2)(Cc2cc3c(OCO3)cc2)C)c([nH]nc1C)C
• Canonical SMILES: O=C1CCC(CN1Cc1c(C)n[nH]c1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-13-16(14(2)22-21-13)10-23-11-20(3,7-6-19(23)24)9-15-4-5-17-18(8-15)26-12-25-17/h4-5,8H,6-7,9-12H2,1-3H3,(H,21,22)
• InChIKey: LORNBIYXJUWOHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3899856
• LogD (pH = 7.4): 2.3927681
• Log P: 2.392804
• 摩尔折射率: 99.1294 cm^3
• 极化性: 37.9354 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: 3.27
• LOG S: -5.12
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4