N-(1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 586730
• 分子式: C21H25F3N4O
• 平均质量: 406.4446096
• 单一同位素质量: 406.1980461
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(ccc2F)F)F)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H25F3N4O/c22-17-5-6-18(23)20(24)16(17)13-27-11-8-15(9-12-27)28-19(7-10-25-28)26-21(29)14-3-1-2-4-14/h5-7,10,14-15H,1-4,8-9,11-13H2,(H,26,29)
• InChIKey: CCDCFTBLQQBAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-{1-[1-(2,3,6-trifluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4925258
• LogD (pH = 7.4): 3.5192902
• Log P: 3.5764258
• 摩尔折射率: 116.3918 cm^3
• 极化性: 39.114197 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.36
• LOG S: -5.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5