1-(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 573794
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C21H25N3O2S/c25-20(16-5-3-7-18(15-16)24-13-11-22-21(24)26)23-12-2-1-6-17(23)9-10-19-8-4-14-27-19/h3-5,7-8,14-15,17H,1-2,6,9-13H2,(H,22,26)
• InChIKey: UXVINPZZGJZHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[3-({2-[2-(2-thienyl)ethyl]piperidin-1-yl}carbonyl)phenyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3723376
• LogD (pH = 7.4): 3.3723378
• Log P: 3.3723378
• 摩尔折射率: 107.3378 cm^3
• 极化性: 40.702465 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5