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

• ChemBase编号: 738720
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)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)C
• InChI: InChI=1S/C21H29FN2O4/c1-15-2-3-16(12-18(15)22)13-20(25)24-7-6-19(23-8-10-28-11-9-23)17(14-24)4-5-21(26)27/h2-3,12,17,19H,4-11,13-14H2,1H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: WOQLRDOWOBJOBQ-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9557593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91880494
• LogD (pH = 7.4): -1.0756319
• Log P: -0.9177478
• 摩尔折射率: 104.0482 cm^3
• 极化性: 40.069115 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.5
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6