N-ethyl-1-[(6-fluoroquinolin-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 452014
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc2c(n1)ccc(c2)F)Cc1ccncc1
• InChI: InChI=1S/C23H27FN4/c1-2-28(15-18-9-11-25-12-10-18)22-4-3-13-27(17-22)16-21-7-5-19-14-20(24)6-8-23(19)26-21/h5-12,14,22H,2-4,13,15-17H2,1H3
• InChIKey: KGDUHKJXHTVZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(6-fluoroquinolin-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-[(6-fluoroquinolin-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(6-fluoro-2-quinolinyl)methyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.310404
• LogD (pH = 7.4): 1.8561091
• Log P: 3.6442888
• 摩尔折射率: 110.6508 cm^3
• 极化性: 44.211884 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.86
• LOG S: -2.48
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5