N-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}cyclopentanamine

• ChemBase编号: 540095
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: n1c(c(cc2c1cc(cc2)C)CNC1CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(C)ccc2cc1CNC1CCCC1
• InChI: InChI=1S/C23H26N2O/c1-16-7-8-18-14-19(15-24-20-5-3-4-6-20)23(25-22(18)13-16)17-9-11-21(26-2)12-10-17/h7-14,20,24H,3-6,15H2,1-2H3
• InChIKey: UTXZSABMLAWCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl}cyclopentanamine
• 别名: N-{[2-(4-methoxyphenyl)-7-methyl-3-quinolinyl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2044644
• LogD (pH = 7.4): 2.7553618
• Log P: 5.432777
• 摩尔折射率: 105.9091 cm^3
• 极化性: 44.20689 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.18
• LOG S: -4.48
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4