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

• ChemBase编号: 636354
• 分子式: C17H19Cl2N3O2
• 平均质量: 368.25766
• 单一同位素质量: 367.08543222
• SMILES: n1c(onc1C)CC1CCN(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C17H19Cl2N3O2/c1-10-14(18)8-13(9-15(10)19)17(23)22-5-3-12(4-6-22)7-16-20-11(2)21-24-16/h8-9,12H,3-7H2,1-2H3
• InChIKey: PTVCLLVLBUVMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8002224
• LogD (pH = 7.4): 3.800223
• Log P: 3.800223
• 摩尔折射率: 95.6331 cm^3
• 极化性: 35.478355 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.29
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3