2,8-dimethyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 682169
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CCC(Cc3nc(on3)C)CC2)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H24N4O2/c1-13-5-4-6-17-18(11-14(2)22-20(13)17)21(26)25-9-7-16(8-10-25)12-19-23-15(3)27-24-19/h4-6,11,16H,7-10,12H2,1-3H3
• InChIKey: NGQCOJCNWWFDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2,8-dimethyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 2,8-dimethyl-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• LogD (pH = 7.4): 3.0267415
• Log P: 3.0267906
• 摩尔折射率: 104.5363 cm^3
• 极化性: 40.010494 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0229104

Provided by Chembridge

• Log P: 1.77
• LOG S: -3.37
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0