3-({1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 846086
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=S1(=O)C=CC(C1)NC1CCN(CC1)c1cccc(c1)c1cscn1
• InChI: InChI=1S/C18H21N3O2S2/c22-25(23)9-6-16(12-25)20-15-4-7-21(8-5-15)17-3-1-2-14(10-17)18-11-24-13-19-18/h1-3,6,9-11,13,15-16,20H,4-5,7-8,12H2
• InChIKey: LBUAWMHIVZUEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.861946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84550494
• LogD (pH = 7.4): 0.8895829
• Log P: 1.5131648
• 摩尔折射率: 101.0767 cm^3
• 极化性: 40.75992 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.91
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4