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

• ChemBase编号: 354045
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(n[nH]c1N)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1n[nH]c(n1)N)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21N5O3/c1-17(7-11-2-3-12-13(6-11)25-10-24-12)5-4-15(23)22(9-17)8-14-19-16(18)21-20-14/h2-3,6H,4-5,7-10H2,1H3,(H3,18,19,20,21)
• InChIKey: SWEGEWNNSFHBMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.366327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9248985
• LogD (pH = 7.4): 1.8974969
• Log P: 1.9409436
• 摩尔折射率: 92.2467 cm^3
• 极化性: 34.711163 Å^3
• 极化表面积: 106.36 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.64
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 4