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

• ChemBase编号: 331434
• 分子式: C24H25F3N4O
• 平均质量: 442.4767096
• 单一同位素质量: 442.1980461
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(ccc2F)F)F)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1c(F)ccc(c1F)F)CCc1ccccc1
• InChI: InChI=1S/C24H25F3N4O/c25-20-7-8-21(26)24(27)19(20)16-30-14-11-18(12-15-30)31-22(10-13-28-31)29-23(32)9-6-17-4-2-1-3-5-17/h1-5,7-8,10,13,18H,6,9,11-12,14-16H2,(H,29,32)
• InChIKey: HBGGRVVOLYSKJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.102433
• LogD (pH = 7.4): 4.1292562
• Log P: 4.186401
• 摩尔折射率: 129.1135 cm^3
• 极化性: 43.847153 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7