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

• ChemBase编号: 766639
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2cc(N3C(=O)N(CC3)C)ccc2)CC1
• Canonical SMILES: O=C1N(C)CCN1c1cccc(c1)N1CCC(CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H26N4O3S/c1-21-10-11-23(19(21)24)18-4-2-3-17(13-18)22-8-5-15(6-9-22)20-16-7-12-27(25,26)14-16/h2-4,7,12-13,15-16,20H,5-6,8-11,14H2,1H3
• InChIKey: HSJUCSOTUQXHJW-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.4859896
• LogD (pH = 7.4): -0.7580346
• Log P: -0.13464567
• 摩尔折射率: 105.5841 cm^3
• 极化性: 41.032608 Å^3
• 极化表面积: 72.96 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: -0.33
• LOG S: -3.07
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4