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

• ChemBase编号: 574073
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1)C(C)C
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H32N4O3/c1-17(2)26-15-19(12-24-26)14-25-10-6-7-18(13-25)11-23-22(27)16-29-21-9-5-4-8-20(21)28-3/h4-5,8-9,12,15,17-18H,6-7,10-11,13-14,16H2,1-3H3,(H,23,27)
• InChIKey: KGSIPHUYPVTXOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.839732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50201005
• LogD (pH = 7.4): 1.2664224
• Log P: 2.0073
• 摩尔折射率: 124.6416 cm^3
• 极化性: 43.949196 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: 1.98
• LOG S: -3.35
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7