1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(5-methylthiophen-2-yl)ethyl]urea

• ChemBase编号: 647168
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: s1c(ccc1C)CCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCc1ccc(s1)C
• InChI: InChI=1S/C20H27N3O2S/c1-15-3-8-19(26-15)9-12-21-20(24)22-16-4-6-17(7-5-16)25-18-10-13-23(2)14-11-18/h3-8,18H,9-14H2,1-2H3,(H2,21,22,24)
• InChIKey: YGNLEGHXXPRCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(5-methylthiophen-2-yl)ethyl]urea
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(5-methylthiophen-2-yl)ethyl]urea
• 别名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[2-(5-methyl-2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.20585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60344464
• LogD (pH = 7.4): 2.3391497
• Log P: 3.542098
• 摩尔折射率: 107.8329 cm^3
• 极化性: 40.71252 Å^3
• 极化表面积: 53.6 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: 3.46
• LOG S: -4.88
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6