1-[4-(3-methoxyphenoxy)phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)urea

• ChemBase编号: 483799
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N(C1CCN(CC1)C)C)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H27N3O3/c1-23-13-11-17(12-14-23)24(2)21(25)22-16-7-9-18(10-8-16)27-20-6-4-5-19(15-20)26-3/h4-10,15,17H,11-14H2,1-3H3,(H,22,25)
• InChIKey: WFWYUPOWIHZOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenoxy)phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)urea
• IUPAC传统名: 1-[4-(3-methoxyphenoxy)phenyl]-3-methyl-3-(1-methylpiperidin-4-yl)urea
• 别名: N'-[4-(3-methoxyphenoxy)phenyl]-N-methyl-N-(1-methylpiperidin-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.889165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20088533
• LogD (pH = 7.4): 1.5460408
• Log P: 2.6941848
• 摩尔折射率: 107.5462 cm^3
• 极化性: 41.032707 Å^3
• 极化表面积: 54.04 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: 2.41
• LOG S: -3.95
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5