1-(3-{[(7-chloroquinolin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

• ChemBase编号: 600585
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: N1(c2c(CNc3c4c(cc(cc4)Cl)ncc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H21ClN4O/c21-15-5-6-17-18(7-9-22-19(17)11-15)24-12-14-3-1-8-23-20(14)25-10-2-4-16(26)13-25/h1,3,5-9,11,16,26H,2,4,10,12-13H2,(H,22,24)
• InChIKey: MUIBZCKOEZRZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(7-chloroquinolin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(3-{[(7-chloroquinolin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• 别名: 1-(3-{[(7-chloroquinolin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3017079
• LogD (pH = 7.4): 2.9426692
• Log P: 3.192488
• 摩尔折射率: 105.6792 cm^3
• 极化性: 40.711796 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4