3-[(3R,4S)-1-(5-fluoro-2-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 706289
• 分子式: C20H27FN2O5
• 平均质量: 394.4371832
• 单一同位素质量: 394.19040019
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1)F
• InChI: InChI=1S/C20H27FN2O5/c1-27-18-4-3-15(21)12-16(18)20(26)23-7-6-17(22-8-10-28-11-9-22)14(13-23)2-5-19(24)25/h3-4,12,14,17H,2,5-11,13H2,1H3,(H,24,25)/t14-,17+/m1/s1
• InChIKey: YSGWBLPTJGMCTM-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-fluoro-2-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(5-fluoro-2-methoxybenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(5-fluoro-2-methoxybenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4891768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5997838
• LogD (pH = 7.4): -1.7783163
• Log P: -1.6041667
• 摩尔折射率: 101.4188 cm^3
• 极化性: 38.82567 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 0.77
• LOG S: -2.73
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6