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

• ChemBase编号: 750360
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1cc(c2ccc(cc2)C)ccc1)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)Nc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O2/c1-16-6-8-17(9-7-16)18-4-3-5-19(14-18)23-20(25)22-15-21(26)10-12-24(2)13-11-21/h3-9,14,26H,10-13,15H2,1-2H3,(H2,22,23,25)
• InChIKey: UVTPZUGYIDNJIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.371967
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3711347
• LogD (pH = 7.4): 1.376188
• Log P: 2.5222063
• 摩尔折射率: 106.3048 cm^3
• 极化性: 41.544857 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.23
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4