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

• ChemBase编号: 761398
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: c1(C(N2CCC(N3CCCC3)CC2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCC(CC1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H25FN2O3/c1-24-16-12-13(19)4-5-15(16)17(18(22)23)21-10-6-14(7-11-21)20-8-2-3-9-20/h4-5,12,14,17H,2-3,6-11H2,1H3,(H,22,23)
• InChIKey: HYZASNMCUBQWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methoxyphenyl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (4-fluoro-2-methoxyphenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]acetic acid
• 别名: (4-fluoro-2-methoxyphenyl)(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4775842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.804348
• LogD (pH = 7.4): -0.7679885
• Log P: -0.725783
• 摩尔折射率: 90.1023 cm^3
• 极化性: 34.889046 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.65
• LOG S: -5.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5