1-{4-[7-chloro-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)quinolin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 738181
• 分子式: C24H31ClN4O
• 平均质量: 426.98214
• 单一同位素质量: 426.21863931
• SMILES: c1(nc2c(cc1CNCCC1=CCCCC1)ccc(c2)Cl)N1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCCC1=CCCCC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H31ClN4O/c1-18(30)28-11-13-29(14-12-28)24-21(15-20-7-8-22(25)16-23(20)27-24)17-26-10-9-19-5-3-2-4-6-19/h5,7-8,15-16,26H,2-4,6,9-14,17H2,1H3
• InChIKey: JJVNRYTUCFVXKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0150994
• LogD (pH = 7.4): 2.2901928
• Log P: 4.145128
• 摩尔折射率: 124.3685 cm^3
• 极化性: 48.60556 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.12
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6