({4-[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 773356
• 分子式: C21H24ClFN2O
• 平均质量: 374.8794632
• 单一同位素质量: 374.1561193
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)c1c(cc(cc1)Cl)F
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1ccc(cc1F)Cl)C
• InChI: InChI=1S/C21H24ClFN2O/c1-24(2)14-15-6-8-16(9-7-15)20-5-3-4-12-25(20)21(26)18-11-10-17(22)13-19(18)23/h6-11,13,20H,3-5,12,14H2,1-2H3
• InChIKey: LUELDAUWANZWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(4-chloro-2-fluorobenzoyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: 1-{4-[1-(4-chloro-2-fluorobenzoyl)-2-piperidinyl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4370415
• LogD (pH = 7.4): 3.0672996
• Log P: 4.593988
• 摩尔折射率: 104.9185 cm^3
• 极化性: 39.804367 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.26
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4