N-{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopentanamine

• ChemBase编号: 379881
• 分子式: C19H19ClN2S
• 平均质量: 342.88556
• 单一同位素质量: 342.0957473
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CNC1CCCC1)c1cscc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNC1CCCC1)c1cscc1
• InChI: InChI=1S/C19H19ClN2S/c20-16-6-5-13-9-15(11-21-17-3-1-2-4-17)19(22-18(13)10-16)14-7-8-23-12-14/h5-10,12,17,21H,1-4,11H2
• InChIKey: PHSYJHYZPQGGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopentanamine
• 别名: N-{[7-chloro-2-(3-thienyl)-3-quinolinyl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2351246
• LogD (pH = 7.4): 2.8115983
• Log P: 5.4615135
• 摩尔折射率: 96.3153 cm^3
• 极化性: 40.313843 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 5.12
• LOG S: -5.06
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4