N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 468794
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H32N4O3/c1-4-26-15-19(17(2)24-26)14-25-11-7-8-18(13-25)12-23-22(27)16-29-21-10-6-5-9-20(21)28-3/h5-6,9-10,15,18H,4,7-8,11-14,16H2,1-3H3,(H,23,27)
• InChIKey: PUDMUVNABBAMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-({1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• 别名: N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.954126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0108168
• LogD (pH = 7.4): 0.7600536
• Log P: 1.7220949
• 摩尔折射率: 124.8143 cm^3
• 极化性: 43.869686 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.34
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7