N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 553138
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(Cn1nccc1)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)Cn1cccn1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H32N4O/c1-3-25(22(27)18-26-13-6-12-23-26)17-20-9-14-24(15-10-20)16-11-21-8-5-4-7-19(21)2/h4-8,12-13,20H,3,9-11,14-18H2,1-2H3
• InChIKey: ANDHUZWBYVWMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42951638
• LogD (pH = 7.4): 1.0095016
• Log P: 2.8902693
• 摩尔折射率: 122.0881 cm^3
• 极化性: 42.53008 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7