3-(3-fluorophenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-2-one

• ChemBase编号: 686544
• 分子式: C19H19FN2O2S
• 平均质量: 358.4297632
• 单一同位素质量: 358.11512708
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C19H19FN2O2S/c20-14-6-3-5-13(10-14)17-18(23)21-8-9-22(17)19(24)16-11-12-4-1-2-7-15(12)25-16/h3,5-6,10-11,17H,1-2,4,7-9H2,(H,21,23)
• InChIKey: HJZRJBONNTXKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.135389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5711365
• LogD (pH = 7.4): 3.5711358
• Log P: 3.5711365
• 摩尔折射率: 94.6488 cm^3
• 极化性: 35.461414 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.7
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2