1-{4-[2-(3-methoxypropyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 681026
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(CCCOC)CCCC2)cc1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H25N3O4/c1-26-12-4-6-15-5-2-3-11-21(15)18(24)14-7-9-16(10-8-14)22-13-17(23)20-19(22)25/h7-10,15H,2-6,11-13H2,1H3,(H,20,23,25)
• InChIKey: BTBLLDRVYMFDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-methoxypropyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-(3-methoxypropyl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[2-(3-methoxypropyl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1697694
• LogD (pH = 7.4): 1.1606907
• Log P: 1.1698866
• 摩尔折射率: 96.9579 cm^3
• 极化性: 36.942608 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.28
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6