2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]quinoline

• ChemBase编号: 707271
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(c1nc2c(cc1)cccc2)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H22N4O/c1-16-15-22-10-9-20(16)24-11-4-12-25(14-13-24)21(26)19-8-7-17-5-2-3-6-18(17)23-19/h2-3,5-10,15H,4,11-14H2,1H3
• InChIKey: ZTOCWZSROZCPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]quinoline
• IUPAC传统名: 2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]quinoline
• 别名: 2-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9242219
• LogD (pH = 7.4): 1.9844245
• Log P: 2.9086916
• 摩尔折射率: 102.7774 cm^3
• 极化性: 39.876404 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2