2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 491837
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)Cn1cccn1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-22(2)18(16-4-6-17(20)7-5-16)19(25)23-12-8-15(9-13-23)14-24-11-3-10-21-24/h3-7,10-11,15,18H,8-9,12-14H2,1-2H3
• InChIKey: MQKOJXNAJKOFME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.518615
• LogD (pH = 7.4): 1.9224721
• Log P: 2.086037
• 摩尔折射率: 107.505 cm^3
• 极化性: 36.72727 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5