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

• ChemBase编号: 506203
• 分子式: C21H26FN3OS
• 平均质量: 387.5140432
• 单一同位素质量: 387.17806169
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H26FN3OS/c1-16-8-9-20(27-16)21(26)25-10-4-5-17(15-25)23-11-13-24(14-12-23)19-7-3-2-6-18(19)22/h2-3,6-9,17H,4-5,10-15H2,1H3
• InChIKey: NAFQFKKDKYSRCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8999245
• LogD (pH = 7.4): 4.102682
• Log P: 4.1951313
• 摩尔折射率: 108.8713 cm^3
• 极化性: 40.638836 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3