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

• ChemBase编号: 468435
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(scc1C)CCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCc1scc(n1)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-13-26-18(21-14)7-10-20-19(24)22-15-3-5-16(6-4-15)25-17-8-11-23(2)12-9-17/h3-6,13,17H,7-12H2,1-2H3,(H2,20,22,24)
• InChIKey: USMGTEZMSACNON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1439068
• LogD (pH = 7.4): 0.5920849
• Log P: 1.7950368
• 摩尔折射率: 104.8476 cm^3
• 极化性: 39.844337 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6