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

• ChemBase编号: 488629
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1cc(OCc2ccccc2)ccc1)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-24-12-10-21(26,11-13-24)16-22-20(25)23-18-8-5-9-19(14-18)27-15-17-6-3-2-4-7-17/h2-9,14,26H,10-13,15-16H2,1H3,(H2,22,23,25)
• InChIKey: UTMNGSCWMUQHNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.113705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9649795
• LogD (pH = 7.4): 0.78234285
• Log P: 1.9283614
• 摩尔折射率: 107.2032 cm^3
• 极化性: 40.916157 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6