1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase编号: 851824
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1c(csc1CCC)CNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)Nc1ccc(cc1)OC1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O2S/c1-3-4-19-22-16(14-27-19)13-21-20(25)23-15-5-7-17(8-6-15)26-18-9-11-24(2)12-10-18/h5-8,14,18H,3-4,9-13H2,1-2H3,(H2,21,23,25)
• InChIKey: PWEXAAAKBSIRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(2-propyl-1,3-thiazol-4-yl)methyl]urea
• 别名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[(2-propyl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• 极化性: 41.68248 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.1529045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23624669
• LogD (pH = 7.4): 1.5001885
• Log P: 2.7031286
• 摩尔折射率: 109.3761 cm^3

Provided by Chembridge

• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.47