N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)oxane-4-carboxamide

• ChemBase编号: 672004
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C1CCOCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)14-18-5-7-19(8-6-18)15-24-11-3-4-21(16-24)23-22(25)20-9-12-26-13-10-20/h5-8,17,20-21H,3-4,9-16H2,1-2H3,(H,23,25)
• InChIKey: QYONCYFZTQTSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)oxane-4-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.73227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99020195
• LogD (pH = 7.4): 2.759717
• Log P: 3.5126536
• 摩尔折射率: 106.748 cm^3
• 极化性: 41.689274 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.4
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5