N-[1-(2-phenylethyl)piperidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 577293
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)16-11-15(23-24-16)17(26)22-14-7-4-9-25(12-14)10-8-13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H,22,26)(H,23,24)
• InChIKey: CSIJEBSNMYLAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2-phenylethyl)piperidin-3-yl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2-phenylethyl)-3-piperidinyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.874159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4130871
• LogD (pH = 7.4): 2.1245444
• Log P: 2.4405286
• 摩尔折射率: 93.7976 cm^3
• 极化性: 34.267765 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.26
• LOG S: -4.8
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5