2-(4-fluoro-2-methoxyphenyl)-2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 751085
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: c1(C(N2CCC(N3CCC(CC3)O)CC2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCC(CC1)N1CCC(CC1)O)C(=O)O
• InChI: InChI=1S/C19H27FN2O4/c1-26-17-12-13(20)2-3-16(17)18(19(24)25)22-8-4-14(5-9-22)21-10-6-15(23)7-11-21/h2-3,12,14-15,18,23H,4-11H2,1H3,(H,24,25)
• InChIKey: BMACMULSZLYCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methoxyphenyl)-2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (4-fluoro-2-methoxyphenyl)[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid
• 别名: (4-fluoro-2-methoxyphenyl)(4-hydroxy-1,4'-bipiperidin-1'-yl)acetic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -5.11
• 极化表面积: 73.24 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 1.448452
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8941283
• LogD (pH = 7.4): -1.8569254
• Log P: -1.8191507
• 摩尔折射率: 96.2856 cm^3
• 极化性: 37.376305 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5