2-(4-carbamoylpiperidin-1-yl)-2-(2-ethoxynaphthalen-1-yl)acetic acid

• ChemBase编号: 826646
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(N2CCC(C(=O)N)CC2)C(=O)O)c2c(ccc1OCC)cccc2
• Canonical SMILES: CCOc1ccc2c(c1C(N1CCC(CC1)C(=O)N)C(=O)O)cccc2
• InChI: InChI=1S/C20H24N2O4/c1-2-26-16-8-7-13-5-3-4-6-15(13)17(16)18(20(24)25)22-11-9-14(10-12-22)19(21)23/h3-8,14,18H,2,9-12H2,1H3,(H2,21,23)(H,24,25)
• InChIKey: QZGYGCLKJLHLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylpiperidin-1-yl)-2-(2-ethoxynaphthalen-1-yl)acetic acid
• IUPAC传统名: (4-carbamoylpiperidin-1-yl)(2-ethoxynaphthalen-1-yl)acetic acid
• 别名: [4-(aminocarbonyl)piperidin-1-yl](2-ethoxy-1-naphthyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5431261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67054826
• LogD (pH = 7.4): -0.673317
• Log P: -0.67059875
• 摩尔折射率: 98.2967 cm^3
• 极化性: 39.429646 Å^3
• 极化表面积: 92.86 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: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -5.85
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6