1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 614552
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCc2cscc2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCCC1)NCc1cscc1
• InChI: InChI=1S/C18H20ClN3O2S/c19-15-5-4-14(17(23)22-7-2-1-3-8-22)10-16(15)21-18(24)20-11-13-6-9-25-12-13/h4-6,9-10,12H,1-3,7-8,11H2,(H2,20,21,24)
• InChIKey: IHCMSQLFVNKOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-(thiophen-3-ylmethyl)urea
• 别名: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-N'-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.01076
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3584049
• LogD (pH = 7.4): 3.3583949
• Log P: 3.358405
• 摩尔折射率: 102.0314 cm^3
• 极化性: 37.833126 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.36
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4