2,5-dichloro-N-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}benzamide

• ChemBase编号: 385695
• 分子式: C15H18Cl2N2O4
• 平均质量: 361.22042
• 单一同位素质量: 360.06436243
• SMILES: c1(C(=O)NCC(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC(=O)N1CC[C@@]([C@H](C1)O)(C)O)Cl
• InChI: InChI=1S/C15H18Cl2N2O4/c1-15(23)4-5-19(8-12(15)20)13(21)7-18-14(22)10-6-9(16)2-3-11(10)17/h2-3,6,12,20,23H,4-5,7-8H2,1H3,(H,18,22)/t12-,15+/m0/s1
• InChIKey: DQTGCRJFACOINU-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-N-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}benzamide
• IUPAC传统名: 2,5-dichloro-N-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}benzamide
• 别名: 2,5-dichloro-N-{2-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.981532
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2823859
• LogD (pH = 7.4): 0.28238487
• Log P: 0.28238595
• 摩尔折射率: 86.8025 cm^3
• 极化性: 33.548004 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3