1-[3-(piperidin-1-ylmethyl)phenyl]-3-[2-(thiophen-2-yl)ethyl]urea

• ChemBase编号: 500844
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(Nc1cc(CN2CCCCC2)ccc1)NCCc1sccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1)NCCc1cccs1
• InChI: InChI=1S/C19H25N3OS/c23-19(20-10-9-18-8-5-13-24-18)21-17-7-4-6-16(14-17)15-22-11-2-1-3-12-22/h4-8,13-14H,1-3,9-12,15H2,(H2,20,21,23)
• InChIKey: KTMQRKZMYNAACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[2-(thiophen-2-yl)ethyl]urea
• IUPAC传统名: 1-[3-(piperidin-1-ylmethyl)phenyl]-3-[2-(thiophen-2-yl)ethyl]urea
• 别名: N-[3-(piperidin-1-ylmethyl)phenyl]-N'-[2-(2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.499861
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7768869
• LogD (pH = 7.4): 2.474958
• Log P: 3.8188653
• 摩尔折射率: 101.547 cm^3
• 极化性: 38.269867 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.71
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6