3-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 833699
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1c(sc(c1C)C)CCNC(=O)Nc1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H26N4O2S/c1-14-15(2)27-18(22-14)9-10-21-20(26)23-17-8-6-7-16(13-17)19(25)24-11-4-3-5-12-24/h6-8,13H,3-5,9-12H2,1-2H3,(H2,21,23,26)
• InChIKey: KANDNZVTKRXCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.214574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.718952
• LogD (pH = 7.4): 2.720106
• Log P: 2.7201214
• 摩尔折射率: 109.0034 cm^3
• 极化性: 40.407204 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.4
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5