3-[(3R,4S)-1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 509998
• 分子式: C20H27FN2O5
• 平均质量: 394.4371832
• 单一同位素质量: 394.19040019
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H27FN2O5/c21-16-11-14(1-3-18(16)24)12-19(25)23-6-5-17(22-7-9-28-10-8-22)15(13-23)2-4-20(26)27/h1,3,11,15,17,24H,2,4-10,12-13H2,(H,26,27)/t15-,17+/m1/s1
• InChIKey: SVZXXKYGFNMYRJ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(3-fluoro-4-hydroxyphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9360485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7380745
• LogD (pH = 7.4): -1.9351068
• Log P: -1.738478
• 摩尔折射率: 100.9879 cm^3
• 极化性: 38.960464 Å^3
• 极化表面积: 90.31 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: 2
• Log P: 0.66
• LOG S: -2.06
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6