1-ethyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 450766
• 分子式: C22H29F3N4O
• 平均质量: 422.4870696
• 单一同位素质量: 422.22934623
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H29F3N4O/c1-3-29-16-19(14-26-29)21(30)27(2)15-18-8-11-28(12-9-18)10-7-17-5-4-6-20(13-17)22(23,24)25/h4-6,13-14,16,18H,3,7-12,15H2,1-2H3
• InChIKey: PWWQEGXYXOVUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2604695
• LogD (pH = 7.4): 1.8775048
• Log P: 3.434296
• 摩尔折射率: 124.1922 cm^3
• 极化性: 41.479385 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6