(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 5864
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: c1(cc(c(cc1)F)C1=C[C@H](N(C1)C(=O)N(C1CCNCC1)C)c1ccccc1)F
• Canonical SMILES: Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C1CCNCC1)C)c1ccccc1)F
• InChI: InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
• InChIKey: NKLVBHMAIMEVEH-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydropyrrole-1-carboxamide
• 别名: (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE

登记号

• PubChem SID: 160969291; 99444710
• PubChem CID: 11675645

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.10430053
• LogD (pH = 7.4): 0.5806348
• Log P: 3.115862
• 摩尔折射率: 110.328 cm^3
• 极化性: 41.735832 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.14
• LOG S: -4.25
• 溶解度: 2.23e-02 g/l

详细说明

DrugBank - DB08239

Drug information: experimental