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

• ChemBase编号: 581630
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C21H23FN4O2/c22-16-5-2-6-17(13-16)24-18-7-3-10-25(14-18)20(27)15-4-1-8-19(12-15)26-11-9-23-21(26)28/h1-2,4-6,8,12-13,18,24H,3,7,9-11,14H2,(H,23,28)
• InChIKey: OHNOFYIPVVFZMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9660883
• LogD (pH = 7.4): 1.9742802
• Log P: 1.9743857
• 摩尔折射率: 106.2235 cm^3
• 极化性: 39.188885 Å^3
• 极化表面积: 64.68 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: 2.54
• LOG S: -5.71
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4