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

• ChemBase编号: 501031
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H23F3N4O/c1-25(18(27)16-12-17(24-23-16)19(20,21)22)15-8-5-10-26(13-15)11-9-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H,23,24)
• InChIKey: FGMNJDCNKBNTDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.56

JChem

• 摩尔折射率: 98.6943 cm^3
• 极化性: 36.08886 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.9469414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47011688
• LogD (pH = 7.4): 2.169007
• Log P: 2.518798