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

• ChemBase编号: 852309
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCn1nc(cc1)C
• Canonical SMILES: O=C1CCC(CN1CCn1ccc(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-15-6-8-23(21-15)10-9-22-13-20(2,7-5-19(22)24)12-16-3-4-17-18(11-16)26-14-25-17/h3-4,6,8,11H,5,7,9-10,12-14H2,1-2H3
• InChIKey: XZWJKJZJMJJYOU-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-(3-methyl-1H-pyrazol-1-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3931105
• LogD (pH = 7.4): 2.394153
• Log P: 2.3941662
• 摩尔折射率: 108.6721 cm^3
• 极化性: 38.01607 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 3.32
• LOG S: -5.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5