N-(2-{1-[(8-chloroquinolin-2-yl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase编号: 832147
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: n1c2c(Cl)cccc2ccc1CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H24ClN3O/c1-14(24)21-10-9-15-4-3-11-23(12-15)13-17-8-7-16-5-2-6-18(20)19(16)22-17/h2,5-8,15H,3-4,9-13H2,1H3,(H,21,24)
• InChIKey: UKLKLYLHFQVLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(8-chloroquinolin-2-yl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(8-chloroquinolin-2-yl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: N-(2-{1-[(8-chloroquinolin-2-yl)methyl]piperidin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.93538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73270434
• LogD (pH = 7.4): 2.3567026
• Log P: 2.6930077
• 摩尔折射率: 97.0492 cm^3
• 极化性: 39.255352 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5