2,6-dimethyl-4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 622488
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C23H28N4O/c1-16-7-9-21-19(14-16)20(15-17(2)25-21)23(28)27-12-5-4-6-18(27)8-10-22-24-11-13-26(22)3/h7,9,11,13-15,18H,4-6,8,10,12H2,1-3H3
• InChIKey: LUXDAGLZBLGXHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2,6-dimethyl-4-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}quinoline
• 别名: 2,6-dimethyl-4-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6738195
• LogD (pH = 7.4): 3.373741
• Log P: 3.4123373
• 摩尔折射率: 111.5415 cm^3
• 极化性: 43.6551 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4