methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[4-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 699794
• 分子式: C26H29F3N4O2
• 平均质量: 486.5292696
• 单一同位素质量: 486.22426085
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H29F3N4O2/c1-31(17-20-15-30-32(2)18-20)16-19-7-9-21(10-8-19)35-22-11-13-33(14-12-22)25(34)23-5-3-4-6-24(23)26(27,28)29/h3-10,15,18,22H,11-14,16-17H2,1-2H3
• InChIKey: YURKWRAQBVZZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[4-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl]{[4-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[4-({1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}oxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6148144
• LogD (pH = 7.4): 3.3463721
• Log P: 3.8950279
• 摩尔折射率: 140.9464 cm^3
• 极化性: 48.113274 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7