N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-oxo-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 730235
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N(C(=O)C(=O)C)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(=O)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H32N2O3/c1-17-6-3-4-7-20(17)15-23-11-9-19(10-12-23)14-24(22(26)18(2)25)16-21-8-5-13-27-21/h3-4,6-7,19,21H,5,8-16H2,1-2H3
• InChIKey: ZAOUTBDSJQAINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-oxo-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-oxo-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-2-oxo-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 18.732145
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.039051704
• LogD (pH = 7.4): 1.7092023
• Log P: 2.850174
• 摩尔折射率: 107.7829 cm^3
• 极化性: 41.7551 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7