3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 448347
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1c(c(sc1C)CNC(=O)Nc1c(CN2CCCCC2)cccc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1ccccc1CN1CCCCC1)C
• InChI: InChI=1S/C20H28N4OS/c1-3-17-19(26-15(2)22-17)13-21-20(25)23-18-10-6-5-9-16(18)14-24-11-7-4-8-12-24/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H2,21,23,25)
• InChIKey: UEKPGZYRKYJDFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5641896
• LogD (pH = 7.4): 2.3297424
• Log P: 3.3635256
• 摩尔折射率: 108.4433 cm^3
• 极化性: 40.91168 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.73
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6