1-(3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 459731
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(CCc3c(F)cccc3)CCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H26FN3O2/c24-21-9-2-1-6-18(21)11-10-17-5-4-13-26(16-17)22(28)19-7-3-8-20(15-19)27-14-12-25-23(27)29/h1-3,6-9,15,17H,4-5,10-14,16H2,(H,25,29)
• InChIKey: CFCHRNVTHCOEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[3-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4726024
• LogD (pH = 7.4): 3.4726024
• Log P: 3.4726024
• 摩尔折射率: 110.6401 cm^3
• 极化性: 41.63368 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5