1-{2-methyl-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 534576
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(c2nccs2)CCCC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C19H22N4O2S/c1-13-5-6-14(12-16(13)23-10-7-21-19(23)25)18(24)22-9-3-2-4-15(22)17-20-8-11-26-17/h5-6,8,11-12,15H,2-4,7,9-10H2,1H3,(H,21,25)
• InChIKey: VZYKISMWFZHDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1236315
• LogD (pH = 7.4): 2.1237943
• Log P: 2.1237965
• 摩尔折射率: 100.5896 cm^3
• 极化性: 37.937836 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3