3-ethyl-1-(2-fluorophenyl)-3-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 690602
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: C(=O)(Nc1c(F)cccc1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1F)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H32FN3O2/c1-3-28(24(29)26-23-12-5-4-11-22(23)25)18-20-9-7-14-27(17-20)15-13-19-8-6-10-21(16-19)30-2/h4-6,8,10-12,16,20H,3,7,9,13-15,17-18H2,1-2H3,(H,26,29)
• InChIKey: IMTXCDOAOULUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-fluorophenyl)-3-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-ethyl-1-(2-fluorophenyl)-3-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)urea
• 别名: N-ethyl-N'-(2-fluorophenyl)-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 11.429813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0729624
• LogD (pH = 7.4): 2.718432
• Log P: 4.208699
• 摩尔折射率: 120.3572 cm^3
• 极化性: 45.400417 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6