4-methyl-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)quinoline

• ChemBase编号: 507270
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2nc3c(c(c2)C)cccc3)CC1
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H27N5/c1-16-15-21(23-19-8-5-4-7-18(16)19)26-13-10-17(11-14-26)22-25-24-20-9-3-2-6-12-27(20)22/h4-5,7-8,15,17H,2-3,6,9-14H2,1H3
• InChIKey: XTNONEKHNSHHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)quinoline
• IUPAC传统名: 4-methyl-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)quinoline
• 别名: 3-[1-(4-methyl-2-quinolinyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0498402
• LogD (pH = 7.4): 4.058839
• Log P: 4.1235495
• 摩尔折射率: 110.6052 cm^3
• 极化性: 42.10987 Å^3
• 极化表面积: 46.84 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: 2.43
• LOG S: -3.91
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2