1-[4-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 521955
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(cc1C)C)c1cc(CN(C2CCN(C(=O)C)CC2)C)ccc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O/c1-15-12-16(2)24(21-15)20-7-5-6-18(13-20)14-22(4)19-8-10-23(11-9-19)17(3)25/h5-7,12-13,19H,8-11,14H2,1-4H3
• InChIKey: IRIXQQTXRUDWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amino)piperidin-1-yl]ethanone
• 别名: 1-acetyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.833491
• LogD (pH = 7.4): -0.66483134
• Log P: 1.585093
• 摩尔折射率: 102.4259 cm^3
• 极化性: 39.51865 Å^3
• 极化表面积: 41.37 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: 1.23
• LOG S: -2.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4