N-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 467001
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H28N4O2/c1-4-24-15(3)18(14(2)22-24)12-23-9-5-6-17(11-23)21-16-7-8-19-20(10-16)26-13-25-19/h7-8,10,17,21H,4-6,9,11-13H2,1-3H3
• InChIKey: KAWDNUXMZJCEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-1,3-benzodioxol-5-yl-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46306413
• LogD (pH = 7.4): 1.29259
• Log P: 2.3935392
• 摩尔折射率: 115.2548 cm^3
• 极化性: 39.303684 Å^3
• 极化表面积: 51.55 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.75
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4