6-methyl-5-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 572070
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N1CCCCC1)C1CCN(Cc2c3c(nccc3)ccc2C)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H29N3O/c1-17-7-8-21-19(6-5-11-23-21)20(17)16-24-14-9-18(10-15-24)22(26)25-12-3-2-4-13-25/h5-8,11,18H,2-4,9-10,12-16H2,1H3
• InChIKey: HSJSANXWXWYUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 6-methyl-5-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}quinoline
• 别名: 6-methyl-5-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18348905
• LogD (pH = 7.4): 1.2341198
• Log P: 3.149605
• 摩尔折射率: 105.7027 cm^3
• 极化性: 42.12555 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3