1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(4-methoxy-3,5-dimethylphenyl)urea

• ChemBase编号: 338338
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)NCC1(CCN(CC1)C)O
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C17H27N3O3/c1-12-9-14(10-13(2)15(12)23-4)19-16(21)18-11-17(22)5-7-20(3)8-6-17/h9-10,22H,5-8,11H2,1-4H3,(H2,18,19,21)
• InChIKey: WMFJUEUGZKAZPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(4-methoxy-3,5-dimethylphenyl)urea
• IUPAC传统名: 1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(4-methoxy-3,5-dimethylphenyl)urea
• 别名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-N'-(4-methoxy-3,5-dimethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.969576
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.66261
• LogD (pH = 7.4): 0.084713
• Log P: 1.230731
• 摩尔折射率: 92.673 cm^3
• 极化性: 34.86436 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.59
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4