2-(3-hydroxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)acetic acid

• ChemBase编号: 606760
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CC=C(CC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(N1CCC(=CC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H19NO3/c21-17-8-4-7-16(13-17)18(19(22)23)20-11-9-15(10-12-20)14-5-2-1-3-6-14/h1-9,13,18,21H,10-12H2,(H,22,23)
• InChIKey: IUSBDNVQDFZUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)acetic acid
• IUPAC传统名: (3-hydroxyphenyl)(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetic acid
• 别名: (3-hydroxyphenyl)(4-phenyl-3,6-dihydropyridin-1(2H)-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3813088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73485446
• LogD (pH = 7.4): 0.7115966
• Log P: 0.7350034
• 摩尔折射率: 89.8931 cm^3
• 极化性: 34.553146 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -5.47
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4