3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 603428
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1(ncnc1)c1cc(NC(=O)NC2CN(Cc3sccc3)CCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cncn1)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H22N6OS/c26-19(22-15-4-1-6-17(10-15)25-14-20-13-21-25)23-16-5-2-8-24(11-16)12-18-7-3-9-27-18/h1,3-4,6-7,9-10,13-14,16H,2,5,8,11-12H2,(H2,22,23,26)
• InChIKey: RQFDUTVMFNXNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1-[3-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-[1-(2-thienylmethyl)piperidin-3-yl]-N'-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.29223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12743598
• LogD (pH = 7.4): 1.8945765
• Log P: 2.6219492
• 摩尔折射率: 108.763 cm^3
• 极化性: 40.789795 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5