1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 635636
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: N1(C(=O)Cn2nccc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)Cn1cccn1
• InChI: InChI=1S/C21H26F2N4O/c22-19-4-1-3-18(21(19)23)13-25-10-5-16(6-11-25)17-7-12-26(14-17)20(28)15-27-9-2-8-24-27/h1-4,8-9,16-17H,5-7,10-15H2
• InChIKey: XLIVCHMDDSXAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-(pyrazol-1-yl)ethanone
• 别名: 1-(2,3-difluorobenzyl)-4-[1-(1H-pyrazol-1-ylacetyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08030531
• LogD (pH = 7.4): 1.7895756
• Log P: 2.2748375
• 摩尔折射率: 115.3941 cm^3
• 极化性: 39.457573 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.73
• LOG S: -3.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5