2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-2-(4-methylphenyl)acetic acid

• ChemBase编号: 713950
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C(C(=O)O)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-14-6-8-15(9-7-14)18(21(26)27)22-19(24)16-10-12-23(13-11-16)20(25)17-4-2-3-5-17/h6-9,16-18H,2-5,10-13H2,1H3,(H,22,24)(H,26,27)
• InChIKey: GQRDBMQSTIIQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-2-(4-methylphenyl)acetic acid
• IUPAC传统名: [(1-cyclopentanecarbonylpiperidin-4-yl)formamido](4-methylphenyl)acetic acid
• 别名: ({[1-(cyclopentylcarbonyl)-4-piperidinyl]carbonyl}amino)(4-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7849963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7869476
• LogD (pH = 7.4): -0.7655517
• Log P: 2.5036755
• 摩尔折射率: 101.445 cm^3
• 极化性: 39.362648 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.55
• LOG S: -4.09
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5