1-(4-{7-chloro-3-[(cyclooctylamino)methyl]quinolin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 819044
• 分子式: C24H33ClN4O
• 平均质量: 428.99802
• 单一同位素质量: 428.23428938
• SMILES: c1(nc2c(cc1CNC1CCCCCCC1)ccc(c2)Cl)N1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNC1CCCCCCC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H33ClN4O/c1-18(30)28-11-13-29(14-12-28)24-20(15-19-9-10-21(25)16-23(19)27-24)17-26-22-7-5-3-2-4-6-8-22/h9-10,15-16,22,26H,2-8,11-14,17H2,1H3
• InChIKey: YIVCWANAZMJJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{7-chloro-3-[(cyclooctylamino)methyl]quinolin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{7-chloro-3-[(cyclooctylamino)methyl]quinolin-2-yl}piperazin-1-yl)ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-chloro-3-quinolinyl]methyl}cyclooctanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5692471
• LogD (pH = 7.4): 2.5787158
• Log P: 4.7582173
• 摩尔折射率: 123.3117 cm^3
• 极化性: 48.844246 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.61
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4