8-chloro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylquinoline-2-carboxamide

• ChemBase编号: 822591
• 分子式: C23H23ClFN3O
• 平均质量: 411.8996232
• 单一同位素质量: 411.15136827
• SMILES: n1c(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)ccc2c1c(Cl)ccc2
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C23H23ClFN3O/c1-27(23(29)21-12-11-16-7-4-9-19(24)22(16)26-21)18-8-5-13-28(15-18)14-17-6-2-3-10-20(17)25/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3
• InChIKey: ADNKDKFKVBGWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylquinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylquinoline-2-carboxamide
• 别名: 8-chloro-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0470283
• LogD (pH = 7.4): 4.549118
• Log P: 4.770172
• 摩尔折射率: 113.3432 cm^3
• 极化性: 44.59712 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 4.72
• LOG S: -4.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4