2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 612784
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(C(NC(=O)C2CCN(C(=O)C3CCCC3)CC2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-11-15(12(2)22-21-11)16(19(26)27)20-17(24)13-7-9-23(10-8-13)18(25)14-5-3-4-6-14/h13-14,16H,3-10H2,1-2H3,(H,20,24)(H,21,22)(H,26,27)
• InChIKey: ZXAWSQFSXLIFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentanecarbonylpiperidin-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: [(1-cyclopentanecarbonylpiperidin-4-yl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: ({[1-(cyclopentylcarbonyl)-4-piperidinyl]carbonyl}amino)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7039628
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3841096
• LogD (pH = 7.4): -2.7546725
• Log P: 0.054919872
• 摩尔折射率: 99.8324 cm^3
• 极化性: 37.994568 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.89
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5