2-(dimethylamino)-2-(4-fluorophenyl)-1-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 444676
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: C(=O)(N1CCN(CC2CCN(CC2)C)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CC1CCN(CC1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H33FN4O/c1-23(2)20(18-4-6-19(22)7-5-18)21(27)26-14-12-25(13-15-26)16-17-8-10-24(3)11-9-17/h4-7,17,20H,8-16H2,1-3H3
• InChIKey: DBFYBSBPTWRAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}ethanone
• 别名: (1-(4-fluorophenyl)-2-{4-[(1-methyl-4-piperidinyl)methyl]-1-piperazinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.9194884
• LogD (pH = 7.4): -0.6208796
• Log P: 1.7222201
• 摩尔折射率: 108.5818 cm^3
• 极化性: 41.92699 Å^3
• 极化表面积: 30.03 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.15
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5