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

• ChemBase编号: 832104
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N(C(=O)CO)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H32N2O3/c1-17-5-2-3-6-19(17)14-22-10-8-18(9-11-22)13-23(21(25)16-24)15-20-7-4-12-26-20/h2-3,5-6,18,20,24H,4,7-16H2,1H3
• InChIKey: XTCHAJLWPGLKMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5487478
• LogD (pH = 7.4): -0.06449471
• Log P: 1.7437062
• 摩尔折射率: 104.1391 cm^3
• 极化性: 40.46023 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.22
• LOG S: -2.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7