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

• ChemBase编号: 847624
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)NCCc2ccc(cc2)OC)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O4/c1-3-25-18(22)14-16-6-4-5-13-21(16)19(23)20-12-11-15-7-9-17(24-2)10-8-15/h7-10,16H,3-6,11-14H2,1-2H3,(H,20,23)
• InChIKey: RQUIJWZAADTRAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.238202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2904885
• LogD (pH = 7.4): 2.2904887
• Log P: 2.2904887
• 摩尔折射率: 95.7774 cm^3
• 极化性: 37.33739 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.3
• LOG S: -4.56
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8