1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-(thiolan-3-yl)urea

• ChemBase编号: 349530
• 分子式: C17H22ClN3O2S
• 平均质量: 367.89348
• 单一同位素质量: 367.11212564
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NC2CCSC2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCCC1)NC1CCSC1
• InChI: InChI=1S/C17H22ClN3O2S/c18-14-5-4-12(16(22)21-7-2-1-3-8-21)10-15(14)20-17(23)19-13-6-9-24-11-13/h4-5,10,13H,1-3,6-9,11H2,(H2,19,20,23)
• InChIKey: KUXJLFNBIMSSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-(thiolan-3-yl)urea
• IUPAC传统名: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-(thiolan-3-yl)urea
• 别名: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-N'-(tetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 12.0131445
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4902828
• LogD (pH = 7.4): 2.490273
• Log P: 2.490283
• 摩尔折射率: 100.0547 cm^3
• 极化性: 37.43573 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3