1-[3-(benzyloxy)phenyl]-3-[(1-methylpiperidin-2-yl)methyl]urea

• ChemBase编号: 650346
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1cc(OCc2ccccc2)ccc1)NCC1N(C)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OCc1ccccc1)NCC1CCCCN1C
• InChI: InChI=1S/C21H27N3O2/c1-24-13-6-5-11-19(24)15-22-21(25)23-18-10-7-12-20(14-18)26-16-17-8-3-2-4-9-17/h2-4,7-10,12,14,19H,5-6,11,13,15-16H2,1H3,(H2,22,23,25)
• InChIKey: OFFAJCVXAAQGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)phenyl]-3-[(1-methylpiperidin-2-yl)methyl]urea
• IUPAC传统名: 1-[3-(benzyloxy)phenyl]-3-[(1-methylpiperidin-2-yl)methyl]urea
• 别名: N-[3-(benzyloxy)phenyl]-N'-[(1-methylpiperidin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.149283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80899125
• LogD (pH = 7.4): 2.5744812
• Log P: 3.5966663
• 摩尔折射率: 105.4015 cm^3
• 极化性: 40.303215 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.18
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6