N-[2-(morpholin-4-yl)ethyl]-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 591263
• 分子式: C26H33F3N4O2
• 平均质量: 490.5610296
• 单一同位素质量: 490.25556098
• SMILES: C(c1cc(CNC2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)C(F)(F)F)NCCN1CCOCC1
• InChI: InChI=1S/C26H33F3N4O2/c27-26(28,29)22-3-1-2-20(18-22)19-31-23-8-11-33(12-9-23)24-6-4-21(5-7-24)25(34)30-10-13-32-14-16-35-17-15-32/h1-7,18,23,31H,8-17,19H2,(H,30,34)
• InChIKey: RVPPYJNJLXRDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-(4-{[3-(trifluoromethyl)benzyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67185163
• LogD (pH = 7.4): 1.0365475
• Log P: 3.20183
• 摩尔折射率: 132.298 cm^3
• 极化性: 49.255596 Å^3
• 极化表面积: 56.84 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: 3.88
• LOG S: -5.17
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8