N-(2H-1,3-benzodioxol-5-yl)-4-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 752516
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N5O4/c24-8-5-15-11-23(21-20-15)10-13-3-6-22(7-4-13)18(25)19-14-1-2-16-17(9-14)27-12-26-16/h1-2,9,11,13,24H,3-8,10,12H2,(H,19,25)
• InChIKey: UAOYXZKEAMDKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-4-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-4-{[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-4-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.482096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8165945
• LogD (pH = 7.4): 0.8165982
• Log P: 0.81659853
• 摩尔折射率: 109.7505 cm^3
• 极化性: 37.05 Å^3
• 极化表面积: 101.74 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: 6
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.61
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5