N-(2-methoxyethyl)-3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 406202
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nccc1)c1ccc(CN2CCC(CCC(=O)NCCOC)CC2)cc1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H30N4O2/c1-27-16-12-22-21(26)8-5-18-9-14-24(15-10-18)17-19-3-6-20(7-4-19)25-13-2-11-23-25/h2-4,6-7,11,13,18H,5,8-10,12,14-17H2,1H3,(H,22,26)
• InChIKey: RJXHTNFGRIAFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2-methoxyethyl)-3-{1-[4-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.89853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2669332
• LogD (pH = 7.4): 0.12512304
• Log P: 2.0765
• 摩尔折射率: 108.2828 cm^3
• 极化性: 42.201534 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.66
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8