1-(3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 413378
• 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(CCc3ccc(F)cc3)CCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C23H26FN3O2/c24-20-10-8-17(9-11-20)6-7-18-3-2-13-26(16-18)22(28)19-4-1-5-21(15-19)27-14-12-25-23(27)29/h1,4-5,8-11,15,18H,2-3,6-7,12-14,16H2,(H,25,29)
• InChIKey: CHDVOVBMKZTUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[3-({3-[2-(4-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: 41.63195 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