2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 521624
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCC(CC1)c1ccncc1)N(C)C
• InChI: InChI=1S/C20H24FN3O/c1-23(2)19(17-4-3-5-18(21)14-17)20(25)24-12-8-16(9-13-24)15-6-10-22-11-7-15/h3-7,10-11,14,16,19H,8-9,12-13H2,1-2H3
• InChIKey: BYFQFYONCIQOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86125153
• LogD (pH = 7.4): 2.3066988
• Log P: 2.4412105
• 摩尔折射率: 96.8913 cm^3
• 极化性: 37.24646 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: 2.87
• LOG S: -2.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4