2-(3-hydroxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 669079
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C(=O)(N1CCCC1)C1CCN(C(c2cc(O)ccc2)C(=O)O)CC1
• Canonical SMILES: Oc1cccc(c1)C(N1CCC(CC1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c21-15-5-3-4-14(12-15)16(18(23)24)19-10-6-13(7-11-19)17(22)20-8-1-2-9-20/h3-5,12-13,16,21H,1-2,6-11H2,(H,23,24)
• InChIKey: NLGPXKLEWMKTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (3-hydroxyphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
• 别名: (3-hydroxyphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2083795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.308387
• LogD (pH = 7.4): -1.3277515
• Log P: -1.3082546
• 摩尔折射率: 89.95 cm^3
• 极化性: 34.83912 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.23
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4