1-[3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-6-methylquinolin-2-yl]piperidin-3-ol

• ChemBase编号: 449673
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1n(ccn1)CC)C)N1CC(O)CCC1
• Canonical SMILES: CCn1ccnc1CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C23H31N5O/c1-4-27-11-9-24-22(27)16-26(3)14-19-13-18-12-17(2)7-8-21(18)25-23(19)28-10-5-6-20(29)15-28/h7-9,11-13,20,29H,4-6,10,14-16H2,1-3H3
• InChIKey: YUZORQCTZSMSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)-6-methylquinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[3-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)-6-methylquinolin-2-yl]piperidin-3-ol
• 别名: 1-(3-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}-6-methyl-2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.440628
• LogD (pH = 7.4): 3.2819393
• Log P: 3.3233361
• 摩尔折射率: 118.3485 cm^3
• 极化性: 46.01815 Å^3
• 极化表面积: 57.42 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.12
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6