4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide

• ChemBase编号: 498509
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)NC(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H24N4O3/c1-14-10-15-11-16(2-3-17(15)26-14)21-18(24)23-7-4-19(25,5-8-23)12-22-9-6-20-13-22/h2-3,6,9,11,13-14,25H,4-5,7-8,10,12H2,1H3,(H,21,24)
• InChIKey: QMBQSVYVDYMQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(imidazol-1-ylmethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.809977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24204195
• LogD (pH = 7.4): 0.7065328
• Log P: 0.77231026
• 摩尔折射率: 99.1371 cm^3
• 极化性: 37.18887 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.36
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3