ethyl 2-(1-{[(4-methoxyphenyl)methyl]carbamoyl}piperidin-2-yl)acetate

• ChemBase编号: 492200
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O4/c1-3-24-17(21)12-15-6-4-5-11-20(15)18(22)19-13-14-7-9-16(23-2)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3,(H,19,22)
• InChIKey: WUWDWCYMGHDKST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.019732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0018272
• LogD (pH = 7.4): 2.0018275
• Log P: 2.0018275
• 摩尔折射率: 91.0224 cm^3
• 极化性: 35.498512 Å^3
• 极化表面积: 67.87 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: 2.56
• LOG S: -3.83
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7