1-[(2,3-difluorophenyl)methyl]-4-[1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 378574
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4c(c(F)ccc4)F)CC3)CC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4O/c1-25-14-24-11-19(25)21(28)27-10-7-16(13-27)15-5-8-26(9-6-15)12-17-3-2-4-18(22)20(17)23/h2-4,11,14-16H,5-10,12-13H2,1H3
• InChIKey: KPYJZEKFJNJISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(3-methylimidazole-4-carbonyl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25348046
• LogD (pH = 7.4): 1.5647624
• Log P: 2.051784
• 摩尔折射率: 105.3913 cm^3
• 极化性: 39.18374 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4