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

• ChemBase编号: 571882
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c([nH]nc1CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)N
• Canonical SMILES: O=C1CCC(CN1CCc1n[nH]c(n1)N)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N5O3/c1-18(9-12-2-3-13-14(8-12)26-11-25-13)6-4-16(24)23(10-18)7-5-15-20-17(19)22-21-15/h2-3,8H,4-7,9-11H2,1H3,(H3,19,20,21,22)
• InChIKey: KWHXALTZZMRAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.450556
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1006737
• LogD (pH = 7.4): 2.0953758
• Log P: 2.131724
• 摩尔折射率: 96.9461 cm^3
• 极化性: 36.544388 Å^3
• 极化表面积: 106.36 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: 2
• Log P: 1.7
• LOG S: -4.16
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 5