2-(2-ethylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 541798
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1CCCC1)C1CCN(C(c2c(CC)cccc2)C(=O)O)CC1
• Canonical SMILES: CCc1ccccc1C(N1CCC(CC1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-2-15-7-3-4-8-17(15)18(20(24)25)21-13-9-16(10-14-21)19(23)22-11-5-6-12-22/h3-4,7-8,16,18H,2,5-6,9-14H2,1H3,(H,24,25)
• InChIKey: VRTSVSKQKFTJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-ethylphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (2-ethylphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5421158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04836067
• LogD (pH = 7.4): -0.050083954
• Log P: -0.048382185
• 摩尔折射率: 97.6113 cm^3
• 极化性: 37.817043 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.38
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5