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

• ChemBase编号: 344530
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1=CC(=O)CC(O1)(C)C)CC(C)C
• InChI: InChI=1S/C26H38N2O4/c1-19(2)16-28(25(30)24-14-22(29)15-26(3,4)32-24)17-20-10-12-27(13-11-20)18-21-8-6-7-9-23(21)31-5/h6-9,14,19-20H,10-13,15-18H2,1-5H3
• InChIKey: VWVKFMXJJPHLDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.352434
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2873179
• LogD (pH = 7.4): 2.9892397
• Log P: 3.4572957
• 摩尔折射率: 128.7787 cm^3
• 极化性: 49.63333 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6