3-[3-(piperidine-1-carbonyl)phenyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 706690
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NC2c3c(CCC2)cccc3)ccc1
• Canonical SMILES: O=C(NC1CCCc2c1cccc2)Nc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H27N3O2/c27-22(26-14-4-1-5-15-26)18-10-6-11-19(16-18)24-23(28)25-21-13-7-9-17-8-2-3-12-20(17)21/h2-3,6,8,10-12,16,21H,1,4-5,7,9,13-15H2,(H2,24,25,28)
• InChIKey: SGAABSQDDALEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(piperidine-1-carbonyl)phenyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-[3-(piperidine-1-carbonyl)phenyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• 别名: N-[3-(piperidin-1-ylcarbonyl)phenyl]-N'-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.165786
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.962711
• LogD (pH = 7.4): 3.9627106
• Log P: 3.9627113
• 摩尔折射率: 112.3026 cm^3
• 极化性: 41.96082 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.92
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3