2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 628130
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N5/c22-15-19-14-18-4-1-2-5-20(18)24-21(19)26-11-3-10-25(12-13-26)16-17-6-8-23-9-7-17/h6-9,14H,1-5,10-13,16H2
• InChIKey: QPSCTAQKMLHLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]-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): 0.65016496
• LogD (pH = 7.4): 2.4077861
• Log P: 3.0542212
• 摩尔折射率: 104.7944 cm^3
• 极化性: 39.428978 Å^3
• 极化表面积: 56.05 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.11
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3