4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 850329
• 分子式: C17H21FN2O2S
• 平均质量: 336.4242432
• 单一同位素质量: 336.13077714
• SMILES: N1(C(=O)CN(C(=O)CSCC2CC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)CSCC1CC1
• InChI: InChI=1S/C17H21FN2O2S/c18-15-3-1-2-14(8-15)9-19-6-7-20(10-16(19)21)17(22)12-23-11-13-4-5-13/h1-3,8,13H,4-7,9-12H2
• InChIKey: PMPONNHQWMXNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-{[(cyclopropylmethyl)thio]acetyl}-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.415829
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5214807
• LogD (pH = 7.4): 1.5214807
• Log P: 1.5214807
• 摩尔折射率: 89.2909 cm^3
• 极化性: 34.29771 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6