1-[(6-methylquinolin-5-yl)methyl]piperidine-3-carbonitrile

• ChemBase编号: 732574
• 分子式: C17H19N3
• 平均质量: 265.35286
• 单一同位素质量: 265.15789762
• SMILES: c1(c2c(nccc2)ccc1C)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H19N3/c1-13-6-7-17-15(5-2-8-19-17)16(13)12-20-9-3-4-14(10-18)11-20/h2,5-8,14H,3-4,9,11-12H2,1H3
• InChIKey: LZYNOVNQWPNZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylquinolin-5-yl)methyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[(6-methylquinolin-5-yl)methyl]piperidine-3-carbonitrile
• 别名: 1-[(6-methylquinolin-5-yl)methyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0307336
• LogD (pH = 7.4): 2.5988345
• Log P: 2.8726857
• 摩尔折射率: 80.7704 cm^3
• 极化性: 32.299828 Å^3
• 极化表面积: 39.92 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: 2.0
• LOG S: -2.1
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 2