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

• ChemBase编号: 368242
• 分子式: C26H27F3N4O
• 平均质量: 468.5139896
• 单一同位素质量: 468.21369616
• SMILES: C(c1cc(CNC2CCN(c3ccc(C(=O)NCc4cnccc4)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C26H27F3N4O/c27-26(28,29)22-5-1-3-19(15-22)17-31-23-10-13-33(14-11-23)24-8-6-21(7-9-24)25(34)32-18-20-4-2-12-30-16-20/h1-9,12,15-16,23,31H,10-11,13-14,17-18H2,(H,32,34)
• InChIKey: GAXYMHHVQVMIMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6526522
• LogD (pH = 7.4): 1.7630467
• Log P: 3.9084866
• 摩尔折射率: 127.6601 cm^3
• 极化性: 47.218876 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.96
• LOG S: -6.94
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7