1-(5-chloro-2-methylphenyl)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

• ChemBase编号: 347696
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1c(noc1CN1CCN(c2cc(ccc2C)Cl)CC1)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H21ClN4O/c1-12-2-5-14(18)10-15(12)22-8-6-21(7-9-22)11-16-19-17(20-23-16)13-3-4-13/h2,5,10,13H,3-4,6-9,11H2,1H3
• InChIKey: IHKFAGNBUOCTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4588077
• LogD (pH = 7.4): 3.9931674
• Log P: 4.0068016
• 摩尔折射率: 92.962 cm^3
• 极化性: 34.536297 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.67
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4