N-[1-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide

• ChemBase编号: 825989
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)OCc1ccccc1)C
• InChI: InChI=1S/C27H34N4O2/c1-21(2)18-27(32)29-26-12-15-28-31(26)24-13-16-30(17-14-24)19-22-8-10-25(11-9-22)33-20-23-6-4-3-5-7-23/h3-12,15,21,24H,13-14,16-20H2,1-2H3,(H,29,32)
• InChIKey: PEANSWQTVXFNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide
• IUPAC传统名: N-[2-(1-{[4-(benzyloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
• 别名: N-(1-{1-[4-(benzyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.51982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7197059
• LogD (pH = 7.4): 3.488352
• Log P: 4.478312
• 摩尔折射率: 143.9937 cm^3
• 极化性: 51.017605 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: 4.67
• LOG S: -6.81
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8