1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 681497
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(on1)CCCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H25N3O4/c1-13-6-3-4-7-14(13)18-20-16(26-21-18)8-5-9-17(24)22-11-10-19(2,25)15(23)12-22/h3-4,6-7,15,23,25H,5,8-12H2,1-2H3/t15-,19+/m0/s1
• InChIKey: ANUSBGFCYZWCDJ-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: (3S*,4R*)-4-methyl-1-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5435237
• LogD (pH = 7.4): 1.5435234
• Log P: 1.5435238
• 摩尔折射率: 108.1366 cm^3
• 极化性: 37.637688 Å^3
• 极化表面积: 99.69 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: 2.09
• LOG S: -3.61
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5