N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 602906
• 分子式: C23H25F3N2O
• 平均质量: 402.4526096
• 单一同位素质量: 402.19189809
• SMILES: C(c1cc(C(=O)NCC2CN(C3Cc4c(C3)cccc4)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25F3N2O/c24-23(25,26)20-9-3-8-19(11-20)22(29)27-14-16-5-4-10-28(15-16)21-12-17-6-1-2-7-18(17)13-21/h1-3,6-9,11,16,21H,4-5,10,12-15H2,(H,27,29)
• InChIKey: KENNJYJLVFGBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1796029
• LogD (pH = 7.4): 2.457206
• Log P: 4.567164
• 摩尔折射率: 108.5245 cm^3
• 极化性: 40.199368 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4