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

• ChemBase编号: 407269
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(N(C(c1nccs1)C)C)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14(18-20-10-13-26-18)23(3)19(24)21-15-4-6-16(7-5-15)25-17-8-11-22(2)12-9-17/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: PPQGIWJLRDICOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71961963
• LogD (pH = 7.4): 1.0162804
• Log P: 2.2190943
• 摩尔折射率: 104.9473 cm^3
• 极化性: 39.92727 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5