2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 704358
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H24N4O/c22-13-17-12-16-6-1-2-9-20(16)24-21(17)25-11-5-8-19(14-25)26-15-18-7-3-4-10-23-18/h3-4,7,10,12,19H,1-2,5-6,8-9,11,14-15H2
• InChIKey: SIAVXLRNCLPWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[3-(2-pyridinylmethoxy)-1-piperidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6332889
• LogD (pH = 7.4): 3.647026
• Log P: 3.6472027
• 摩尔折射率: 101.6114 cm^3
• 极化性: 38.587856 Å^3
• 极化表面积: 62.04 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.44
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 4