N-(pyridin-3-ylmethyl)-4-[4-({[3-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 438515
• 分子式: C26H27F3N4O2
• 平均质量: 484.5133896
• 单一同位素质量: 484.20861078
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(NCc2cc(OC(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)OC(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C26H27F3N4O2/c27-26(28,29)35-24-5-1-3-19(15-24)17-31-22-10-13-33(14-11-22)23-8-6-21(7-9-23)25(34)32-18-20-4-2-12-30-16-20/h1-9,12,15-16,22,31H,10-11,13-14,17-18H2,(H,32,34)
• InChIKey: WQFYCFFNKDIRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-[4-({[3-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-[4-({[3-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]benzamide
• 别名: N-(3-pyridinylmethyl)-4-(4-{[3-(trifluoromethoxy)benzyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2105596
• LogD (pH = 7.4): 2.3485796
• Log P: 4.4617496
• 摩尔折射率: 124.7567 cm^3
• 极化性: 47.95011 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.1
• LOG S: -6.63
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8