N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 414321
• 分子式: C23H23F3N2O
• 平均质量: 400.4367296
• 单一同位素质量: 400.17624803
• SMILES: C(c1cc(C(=O)NCC2CN(CC#Cc3ccccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C23H23F3N2O/c24-23(25,26)21-12-4-11-20(15-21)22(29)27-16-19-10-6-14-28(17-19)13-5-9-18-7-2-1-3-8-18/h1-4,7-8,11-12,15,19H,6,10,13-14,16-17H2,(H,27,29)
• InChIKey: ATZDFBVBULQFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4699059
• LogD (pH = 7.4): 4.175667
• Log P: 4.6526914
• 摩尔折射率: 106.4216 cm^3
• 极化性: 39.970776 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.03
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6