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

• ChemBase编号: 828190
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N(C(=O)C1CCN(CC1)C1CCCCC1)C(C(=O)O)c1cc(O)ccc1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)NC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H28N2O4/c23-17-8-4-5-15(13-17)18(20(25)26)21-19(24)14-9-11-22(12-10-14)16-6-2-1-3-7-16/h4-5,8,13-14,16,18,23H,1-3,6-7,9-12H2,(H,21,24)(H,25,26)
• InChIKey: LOFQJRGABBNQQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.268272
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.14285885
• LogD (pH = 7.4): -0.14563558
• Log P: -0.14155355
• 摩尔折射率: 98.5265 cm^3
• 极化性: 38.511875 Å^3
• 极化表面积: 89.87 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: 2.51
• LOG S: -3.39
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5