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

• ChemBase编号: 791636
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: c1(C(N2CCC(CN3CCOCC3)CC2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCC(CC1)CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H27FN2O4/c1-25-17-12-15(20)2-3-16(17)18(19(23)24)22-6-4-14(5-7-22)13-21-8-10-26-11-9-21/h2-3,12,14,18H,4-11,13H2,1H3,(H,23,24)
• InChIKey: KVHQJLHLQYIRGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3590482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9299428
• LogD (pH = 7.4): -1.2700171
• Log P: -1.0507787
• 摩尔折射率: 96.4538 cm^3
• 极化性: 37.446205 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.51
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6