3-acetyl-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 404195
• 分子式: C22H27F3N4O2
• 平均质量: 436.4705896
• 单一同位素质量: 436.20861078
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N4O2/c1-15(30)19-12-20(27-26-19)21(31)28(2)13-17-6-4-9-29(14-17)10-8-16-5-3-7-18(11-16)22(23,24)25/h3,5,7,11-12,17H,4,6,8-10,13-14H2,1-2H3,(H,26,27)
• InChIKey: YSQZDYXIHLELHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6326566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13313538
• LogD (pH = 7.4): 1.7500893
• Log P: 1.9674432
• 摩尔折射率: 114.0371 cm^3
• 极化性: 41.685036 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.51
• LOG S: -4.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7