4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}imidazolidin-2-one

• ChemBase编号: 791728
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C1(C(=O)N2CCC(CC2)Oc2ccc(C(=O)N3CCCC3)cc2)NC(=O)NC1
• Canonical SMILES: O=C(C1CNC(=O)N1)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O4/c25-18(23-9-1-2-10-23)14-3-5-15(6-4-14)28-16-7-11-24(12-8-16)19(26)17-13-21-20(27)22-17/h3-6,16-17H,1-2,7-13H2,(H2,21,22,27)
• InChIKey: ZLPKJDUAZVHUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}imidazolidin-2-one
• IUPAC传统名: 4-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}imidazolidin-2-one
• 别名: 4-({4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}carbonyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.970554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40165663
• LogD (pH = 7.4): -0.4016575
• Log P: -0.40165645
• 摩尔折射率: 102.8095 cm^3
• 极化性: 39.210297 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.14
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4