1-{2-[(dimethylamino)methyl]benzoyl}-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 846159
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(N1CC(Nc2ccc(F)cc2)CCC1)c1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1C(=O)N1CCCC(C1)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN3O/c1-24(2)14-16-6-3-4-8-20(16)21(26)25-13-5-7-19(15-25)23-18-11-9-17(22)10-12-18/h3-4,6,8-12,19,23H,5,7,13-15H2,1-2H3
• InChIKey: CSMPZKRSKDENEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(dimethylamino)methyl]benzoyl}-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-{2-[(dimethylamino)methyl]benzoyl}-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-{2-[(dimethylamino)methyl]benzoyl}-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2932104
• LogD (pH = 7.4): 2.121068
• Log P: 3.0954006
• 摩尔折射率: 105.1829 cm^3
• 极化性: 39.069744 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5