1-(1-cycloheptylpiperidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea

• ChemBase编号: 567609
• 分子式: C20H28F3N3O
• 平均质量: 383.4510296
• 单一同位素质量: 383.21844719
• SMILES: C(c1c(NC(=O)NC2CN(C3CCCCCC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H28F3N3O/c21-20(22,23)17-11-5-6-12-18(17)25-19(27)24-15-8-7-13-26(14-15)16-9-3-1-2-4-10-16/h5-6,11-12,15-16H,1-4,7-10,13-14H2,(H2,24,25,27)
• InChIKey: IHMINOLINKNHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptylpiperidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 1-(1-cycloheptylpiperidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
• 别名: N-(1-cycloheptyl-3-piperidinyl)-N'-[2-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.260958
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3299906
• LogD (pH = 7.4): 2.6390676
• Log P: 4.7069836
• 摩尔折射率: 101.3136 cm^3
• 极化性: 37.676918 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 4.93
• LOG S: -5.47
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3