1-{2-[methyl({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]ethyl}piperidin-2-one

• ChemBase编号: 488260
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCCC1)CCN(Cc1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)Cn1cccn1)CCN1CCCCC1=O
• InChI: InChI=1S/C19H26N4O/c1-21(12-13-22-10-3-2-8-19(22)24)15-17-6-4-7-18(14-17)16-23-11-5-9-20-23/h4-7,9,11,14H,2-3,8,10,12-13,15-16H2,1H3
• InChIKey: WFUFDGVYWPQRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[methyl({[3-(pyrazol-1-ylmethyl)phenyl]methyl})amino]ethyl}piperidin-2-one
• 别名: 1-(2-{methyl[3-(1H-pyrazol-1-ylmethyl)benzyl]amino}ethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6569368
• LogD (pH = 7.4): 1.1173085
• Log P: 1.9840863
• 摩尔折射率: 107.9033 cm^3
• 极化性: 37.06829 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7