1-[(3-fluorophenyl)methyl]-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-2-one

• ChemBase编号: 655678
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: N1(C(=O)c2sc(cc2)C2NCCC2)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C20H22FN3O2S/c21-15-4-1-3-14(11-15)12-23-9-10-24(13-19(23)25)20(26)18-7-6-17(27-18)16-5-2-8-22-16/h1,3-4,6-7,11,16,22H,2,5,8-10,12-13H2
• InChIKey: LMPAHDZCWZGJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.403126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0085094
• LogD (pH = 7.4): 0.13534702
• Log P: 2.1545153
• 摩尔折射率: 102.6232 cm^3
• 极化性: 38.98039 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.49
• LOG S: -4.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4