5-(3-oxo-3-{4-[(pyridin-2-yl)amino]piperidin-1-yl}propyl)imidazolidine-2,4-dione

• ChemBase编号: 634022
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C16H21N5O3/c22-14(5-4-12-15(23)20-16(24)19-12)21-9-6-11(7-10-21)18-13-3-1-2-8-17-13/h1-3,8,11-12H,4-7,9-10H2,(H,17,18)(H2,19,20,23,24)
• InChIKey: PMWCLJZTLZDVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-oxo-3-{4-[(pyridin-2-yl)amino]piperidin-1-yl}propyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-oxo-3-[4-(pyridin-2-ylamino)piperidin-1-yl]propyl}imidazolidine-2,4-dione
• 别名: 5-{3-oxo-3-[4-(2-pyridinylamino)-1-piperidinyl]propyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.638138
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9235483
• LogD (pH = 7.4): -0.99970245
• Log P: -0.9347517
• 摩尔折射率: 87.8174 cm^3
• 极化性: 33.072823 Å^3
• 极化表面积: 103.43 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: 4
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.5
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 5