2-methyl-1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 447437
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(nc(on1)CN1CCC(C(C(C)C)O)CC1)c1sccc1
• Canonical SMILES: CC(C(C1CCN(CC1)Cc1onc(n1)c1cccs1)O)C
• InChI: InChI=1S/C16H23N3O2S/c1-11(2)15(20)12-5-7-19(8-6-12)10-14-17-16(18-21-14)13-4-3-9-22-13/h3-4,9,11-12,15,20H,5-8,10H2,1-2H3
• InChIKey: BVQKNNJUUCDGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)propan-1-ol
• IUPAC传统名: 2-methyl-1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)propan-1-ol
• 别名: 2-methyl-1-(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 14.708983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4714719
• LogD (pH = 7.4): 2.8073406
• Log P: 2.941213
• 摩尔折射率: 98.8015 cm^3
• 极化性: 34.233486 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.12
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4