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

• ChemBase编号: 377285
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(noc1CN1CC(CCC1)CCCO)c1cc(Cl)ccc1
• Canonical SMILES: OCCCC1CCCN(C1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c18-15-7-1-6-14(10-15)17-19-16(23-20-17)12-21-8-2-4-13(11-21)5-3-9-22/h1,6-7,10,13,22H,2-5,8-9,11-12H2
• InChIKey: ZRRRRNAQGMMURP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0885988
• LogD (pH = 7.4): 2.837893
• Log P: 3.4216444
• 摩尔折射率: 102.504 cm^3
• 极化性: 35.577343 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.53
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6