3-(4-chloro-2-methylbenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 449734
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: n1c(noc1CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H22ClN3O2/c1-15-12-18(23)9-10-19(15)21(27)17-8-5-11-26(13-17)14-20-24-22(25-28-20)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
• InChIKey: KCYVVLAXGWXYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.555044
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8390408
• LogD (pH = 7.4): 5.0518613
• Log P: 5.1467347
• 摩尔折射率: 121.8459 cm^3
• 极化性: 42.67842 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.37
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5