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

• ChemBase编号: 741914
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(Nc1ccc(Oc2ccc(cc2)OC)cc1)NCC1(O)CNCCC1
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)NC(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C20H25N3O4/c1-26-16-7-9-18(10-8-16)27-17-5-3-15(4-6-17)23-19(24)22-14-20(25)11-2-12-21-13-20/h3-10,21,25H,2,11-14H2,1H3,(H2,22,23,24)
• InChIKey: KRCKKKRANNRPTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74218
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.4095063
• LogD (pH = 7.4): -0.40462673
• Log P: 1.7785305
• 摩尔折射率: 103.3159 cm^3
• 极化性: 39.817352 Å^3
• 极化表面积: 91.85 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: 5
• 质子供体: 4
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6