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

• ChemBase编号: 543517
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(Nc1ccc(Oc2ccc(cc2)OC)cc1)NCC1(CCN(CC1)C)O
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)NC(=O)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C21H27N3O4/c1-24-13-11-21(26,12-14-24)15-22-20(25)23-16-3-5-18(6-4-16)28-19-9-7-17(27-2)8-10-19/h3-10,26H,11-15H2,1-2H3,(H2,22,23,25)
• InChIKey: UUHTZRNFVMYKNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.8

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.861729
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1891656
• LogD (pH = 7.4): 0.5581574
• Log P: 1.7041755
• 摩尔折射率: 108.8314 cm^3
• 极化性: 41.65649 Å^3
• 极化表面积: 83.06 Å^2