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

• ChemBase编号: 356780
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C22H25N3O3/c1-16-5-7-19(8-6-16)28-20-9-12-24(13-10-20)21(26)17-3-2-4-18(15-17)25-14-11-23-22(25)27/h2-8,15,20H,9-14H2,1H3,(H,23,27)
• InChIKey: GZLNXQWEBGNKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methylphenoxy)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[4-(4-methylphenoxy)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[4-(4-methylphenoxy)-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: 1
• LogD (pH = 5.5): 2.2572527
• LogD (pH = 7.4): 2.257253
• Log P: 2.257253
• 摩尔折射率: 107.5385 cm^3
• 极化性: 40.803997 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4