1-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 352832
• 分子式: C22H26F3N3OS
• 平均质量: 437.5215496
• 单一同位素质量: 437.17486813
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3OS/c1-16-7-8-20(30-16)21(29)28-9-3-6-19(15-28)27-12-10-26(11-13-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,7-8,14,19H,3,6,9-13,15H2,1H3
• InChIKey: ZIFUKWDVORZEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2509327
• LogD (pH = 7.4): 4.7267632
• Log P: 4.930278
• 摩尔折射率: 114.6286 cm^3
• 极化性: 42.017643 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.87
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3