(3S,4R)-1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 840312
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(noc1CN1C[C@@H]([C@@](CC1)(O)C)CC)c1ccc(cc1)Cl
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-3-13-10-21(9-8-17(13,2)22)11-15-19-16(20-23-15)12-4-6-14(18)7-5-12/h4-7,13,22H,3,8-11H2,1-2H3/t13-,17+/m0/s1
• InChIKey: BFOCIJQYMDQOGU-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0208616
• LogD (pH = 7.4): 2.7323546
• Log P: 3.209584
• 摩尔折射率: 102.1396 cm^3
• 极化性: 35.57947 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.07
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4