N-(2H-1,3-benzodioxol-5-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 862228
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c1-21-9-6-19-17(21)16(23)12-4-7-22(8-5-12)18(24)20-13-2-3-14-15(10-13)26-11-25-14/h2-3,6,9-10,12,16,23H,4-5,7-8,11H2,1H3,(H,20,24)
• InChIKey: NBHUVHNTETXBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.099232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47856757
• LogD (pH = 7.4): 0.8334286
• Log P: 0.8414585
• 摩尔折射率: 95.2367 cm^3
• 极化性: 36.134476 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3