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

• ChemBase编号: 506530
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: N1(c2ncccc2F)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncccc1F
• InChI: InChI=1S/C17H24FN3O3/c18-14-2-1-6-19-17(14)21-7-5-15(20-8-10-24-11-9-20)13(12-21)3-4-16(22)23/h1-2,6,13,15H,3-5,7-12H2,(H,22,23)/t13-,15+/m1/s1
• InChIKey: VOYBKEYUFJTLDX-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5890405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2335091
• LogD (pH = 7.4): -1.403184
• Log P: -1.2275761
• 摩尔折射率: 88.669 cm^3
• 极化性: 33.677853 Å^3
• 极化表面积: 65.9 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: 0.87
• LOG S: -4.47
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5