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

• ChemBase编号: 658429
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: n1c(noc1CN1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O2/c22-18-10-4-8-16(12-18)20(26)17-9-5-11-25(13-17)14-19-23-21(24-27-19)15-6-2-1-3-7-15/h1-4,6-8,10,12,17H,5,9,11,13-14H2
• InChIKey: NVNOBMJSMNBDAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.342798
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3503025
• LogD (pH = 7.4): 4.5543256
• Log P: 4.646928
• 摩尔折射率: 116.8047 cm^3
• 极化性: 40.91111 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.91
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5