1-[(3-fluorophenyl)methyl]-4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine

• ChemBase编号: 427451
• 分子式: C18H21FN2O2S
• 平均质量: 348.4349432
• 单一同位素质量: 348.13077714
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H21FN2O2S/c1-13-10-16(23-2)17(24-13)18(22)21-8-6-20(7-9-21)12-14-4-3-5-15(19)11-14/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: IQPYAMPAOMEACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazine
• 别名: 1-(3-fluorobenzyl)-4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8605227
• LogD (pH = 7.4): 3.37389
• Log P: 3.3866038
• 摩尔折射率: 94.2183 cm^3
• 极化性: 35.39322 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4