2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-2-(3-hydroxyphenyl)acetic acid

• ChemBase编号: 562315
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N(C(=O)C1CCN(C(=O)C2CCC2)CC1)C(C(=O)O)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(C(=O)O)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N2O5/c22-15-6-2-5-14(11-15)16(19(25)26)20-17(23)12-7-9-21(10-8-12)18(24)13-3-1-4-13/h2,5-6,11-13,16,22H,1,3-4,7-10H2,(H,20,23)(H,25,26)
• InChIKey: YKYBSHRVVAXMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-2-(3-hydroxyphenyl)acetic acid
• IUPAC传统名: [(1-cyclobutanecarbonylpiperidin-4-yl)formamido](3-hydroxyphenyl)acetic acid
• 别名: ({[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}amino)(3-hydroxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4797099
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7691528
• LogD (pH = 7.4): -2.143441
• Log P: 1.2421201
• 摩尔折射率: 93.7837 cm^3
• 极化性: 36.406673 Å^3
• 极化表面积: 106.94 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: 0.79
• LOG S: -1.92
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5