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

• ChemBase编号: 469517
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1nc(cc1N)C
• InChI: InChI=1S/C20H26N4O3/c1-14-8-18(21)24(22-14)11-19(25)23-7-3-6-20(2,12-23)10-15-4-5-16-17(9-15)27-13-26-16/h4-5,8-9H,3,6-7,10-13,21H2,1-2H3
• InChIKey: NHZLHIIZMPIBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: 1-{2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6833344
• LogD (pH = 7.4): 1.7058846
• Log P: 1.7061799
• 摩尔折射率: 112.6814 cm^3
• 极化性: 39.159904 Å^3
• 极化表面积: 82.61 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: 3.05
• LOG S: -4.92
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4