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

• ChemBase编号: 774880
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N2CCC(Cc3nc(on3)C)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C22H26N4O2/c1-4-16-5-6-20-18(12-16)19(11-14(2)23-20)22(27)26-9-7-17(8-10-26)13-21-24-15(3)28-25-21/h5-6,11-12,17H,4,7-10,13H2,1-3H3
• InChIKey: RLWSSXNXCCAZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 6-ethyl-2-methyl-4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4420307
• LogD (pH = 7.4): 3.4469664
• Log P: 3.4470298
• 摩尔折射率: 109.1373 cm^3
• 极化性: 41.85003 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4