N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 632167
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: C1(=O)N(CC(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)CCO1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CN1CCOC1=O
• InChI: InChI=1S/C25H37N3O3/c1-20-6-2-3-7-22(20)12-15-26-13-10-21(11-14-26)18-28(23-8-4-5-9-23)24(29)19-27-16-17-31-25(27)30/h2-3,6-7,21,23H,4-5,8-19H2,1H3
• InChIKey: TVSLJYMBCZITLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.352123
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.032214075
• LogD (pH = 7.4): 1.4711211
• Log P: 3.3518872
• 摩尔折射率: 122.7052 cm^3
• 极化性: 47.61356 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8