2,2-dimethyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 794412
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C1=CC(=O)CC(O1)(C)C)C
• InChI: InChI=1S/C24H34N2O3/c1-17(2)12-18-7-9-19(10-8-18)15-26-11-5-6-20(16-26)25-23(28)22-13-21(27)14-24(3,4)29-22/h7-10,13,17,20H,5-6,11-12,14-16H2,1-4H3,(H,25,28)
• InChIKey: LMZZMFSUYSJSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• 摩尔折射率: 117.4276 cm^3
• 极化性: 45.197453 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.415202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.027876
• LogD (pH = 7.4): 3.5762491
• Log P: 3.8333678

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -4.5