ethyl 2-{1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidin-2-yl}acetate

• ChemBase编号: 457950
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(N1C(CC(=O)OCC)CCCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C18H26N2O4/c1-4-24-17(21)12-14-7-5-6-10-20(14)18(22)19-16-9-8-15(23-3)11-13(16)2/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,19,22)
• InChIKey: RYQGVEFDMKILHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidin-2-yl}acetate
• 别名: ethyl (1-{[(4-methoxy-2-methylphenyl)amino]carbonyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 14.225583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8083441
• LogD (pH = 7.4): 2.8083441
• Log P: 2.8083441
• 摩尔折射率: 93.0094 cm^3
• 极化性: 35.41395 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.86
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6