3-(2-methoxy-5-methylphenyl)-1-{[1-(propan-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 520370
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(CC(CNC(=O)Nc2c(ccc(c2)C)OC)CCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)21-9-5-6-15(12-21)11-19-18(22)20-16-10-14(3)7-8-17(16)23-4/h7-8,10,13,15H,5-6,9,11-12H2,1-4H3,(H2,19,20,22)
• InChIKey: PWJBJFKIKBAICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxy-5-methylphenyl)-1-{[1-(propan-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 1-[(1-isopropylpiperidin-3-yl)methyl]-3-(2-methoxy-5-methylphenyl)urea
• 别名: N-[(1-isopropylpiperidin-3-yl)methyl]-N'-(2-methoxy-5-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 12.003279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60867447
• LogD (pH = 7.4): 0.7252794
• Log P: 2.7591834
• 摩尔折射率: 95.3365 cm^3
• 极化性: 36.155052 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.24
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5