N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 513833
• 分子式: C20H23F3N2OS
• 平均质量: 396.4696296
• 单一同位素质量: 396.14831903
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3sc(cc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2OS/c1-14-7-8-18(27-14)13-25-9-3-4-15(12-25)11-24-19(26)16-5-2-6-17(10-16)20(21,22)23/h2,5-8,10,15H,3-4,9,11-13H2,1H3,(H,24,26)
• InChIKey: WYSQRJXQAMIILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• 别名: N-({1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5194798
• LogD (pH = 7.4): 3.0962143
• Log P: 4.7375894
• 摩尔折射率: 102.7359 cm^3
• 极化性: 37.89371 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.01
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5