3-[(3R,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 661301
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Nc1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C17H23F2N3O3/c1-21(2)15-7-8-22(10-11(15)3-6-16(23)24)17(25)20-14-5-4-12(18)9-13(14)19/h4-5,9,11,15H,3,6-8,10H2,1-2H3,(H,20,25)(H,23,24)/t11-,15+/m1/s1
• InChIKey: AYXUDAMSKVEZPA-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{[(2,4-difluorophenyl)amino]carbonyl}-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.900528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0544059
• LogD (pH = 7.4): -1.0466609
• Log P: -1.0461754
• 摩尔折射率: 90.5588 cm^3
• 极化性: 33.705788 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5