1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one

• ChemBase编号: 511034
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: o1c(nnc1SCCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC)c1ccncc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C18H24N4O3S/c1-3-14-12-22(10-7-18(14,2)24)15(23)6-11-26-17-21-20-16(25-17)13-4-8-19-9-5-13/h4-5,8-9,14,24H,3,6-7,10-12H2,1-2H3/t14-,18+/m0/s1
• InChIKey: ZVISOOVXCMJEMI-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-{3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanoyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7081175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84802806
• LogD (pH = 7.4): 0.8484018
• Log P: 0.8484066
• 摩尔折射率: 111.9892 cm^3
• 极化性: 39.288975 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.17
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6