N-[1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]furan-2-carboxamide

• ChemBase编号: 463603
• 分子式: C22H21F3N4O4
• 平均质量: 462.4217496
• 单一同位素质量: 462.15148983
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H21F3N4O4/c23-22(24,25)16-4-1-3-15(11-16)21(32)6-8-28(9-7-21)19(30)14-29-13-17(12-26-29)27-20(31)18-5-2-10-33-18/h1-5,10-13,32H,6-9,14H2,(H,27,31)
• InChIKey: XEBCHKOJXISXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]furan-2-carboxamide
• IUPAC传统名: N-[1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)pyrazol-4-yl]furan-2-carboxamide
• 别名: N-[1-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.015261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.515763
• LogD (pH = 7.4): 1.5157698
• Log P: 1.5157801
• 摩尔折射率: 124.7862 cm^3
• 极化性: 41.44349 Å^3
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.73
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 5