5-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 498139
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1C(C(=O)N2CCN(Cc3occc3)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C16H23N3O3S/c1-16(2)15(21)17-13(11-23-16)14(20)19-7-5-18(6-8-19)10-12-4-3-9-22-12/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,17,21)
• InChIKey: VEFLDYWHFFITNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-{[4-(2-furylmethyl)piperazin-1-yl]carbonyl}-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.727709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5736289
• LogD (pH = 7.4): 0.30158123
• Log P: 0.3394706
• 摩尔折射率: 89.7833 cm^3
• 极化性: 34.877625 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.87
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3