1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 608625
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)O
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H20ClN3O3/c18-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)17(23)6-5-15-11-16(22)19-24-15/h1-4,11H,5-10,12H2,(H,19,22)
• InChIKey: KPHREKFWBGDRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[4-(4-chlorobenzyl)-1-piperazinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.738736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4899342
• LogD (pH = 7.4): 0.9642766
• Log P: 1.6520706
• 摩尔折射率: 92.8176 cm^3
• 极化性: 35.15889 Å^3
• 极化表面积: 69.81 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: 1.96
• LOG S: -3.42
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5