1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,3-dimethylurea

• ChemBase编号: 341004
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)CNC(=O)N(C)C)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H26FN3O2/c1-21(2)18(24)20-12-17(23)22-11-3-4-15(13-22)6-5-14-7-9-16(19)10-8-14/h7-10,15H,3-6,11-13H2,1-2H3,(H,20,24)
• InChIKey: OBEMZVIGSUDMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,3-dimethylurea
• IUPAC传统名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,3-dimethylurea
• 别名: N'-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-N,N-dimethylurea (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.18

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.0087805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8065693
• LogD (pH = 7.4): 1.8065693
• Log P: 1.8065693
• 摩尔折射率: 91.6599 cm^3
• 极化性: 34.860317 Å^3
• 极化表面积: 52.65 Å^2