2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 331565
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(N1CCC(CC1)CCOC)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: COCCC1CCN(CC1)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-20(2)17(15-4-6-16(19)7-5-15)18(22)21-11-8-14(9-12-21)10-13-23-3/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: XQHAXTGFBBMBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methoxyethyl)piperidin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-2-[4-(2-methoxyethyl)-1-piperidinyl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60880893
• LogD (pH = 7.4): 2.0125322
• Log P: 2.1760955
• 摩尔折射率: 90.2341 cm^3
• 极化性: 34.778393 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6