3-[(dimethylamino)methyl]-N-(3-acetamido-4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide

• ChemBase编号: 443433
• 分子式: C17H25FN4O3
• 平均质量: 352.4038032
• 单一同位素质量: 352.1910689
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Nc1ccc(c(c1)NC(=O)C)F)C
• InChI: InChI=1S/C17H25FN4O3/c1-12(23)19-15-9-13(5-6-14(15)18)20-16(24)22-8-4-7-17(25,11-22)10-21(2)3/h5-6,9,25H,4,7-8,10-11H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: WBCDMPBCABENBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-(3-acetamido-4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-(3-acetamido-4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-fluorophenyl]-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.88
• 极化表面积: 84.91 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.912147
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7739658
• LogD (pH = 7.4): -1.1769761
• Log P: 0.42305085
• 摩尔折射率: 95.8827 cm^3
• 极化性: 35.26555 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 4