1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 460497
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(C(=O)O)(CCC2)CCC)cc1
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-2-8-19(17(25)26)9-3-10-21(12-19)16(24)13-4-6-14(7-5-13)22-11-15(23)20-18(22)27/h4-7H,2-3,8-12H2,1H3,(H,25,26)(H,20,23,27)
• InChIKey: KHXSFCCGCVXIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.094798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.015249538
• LogD (pH = 7.4): -1.7078217
• Log P: 1.4035763
• 摩尔折射率: 96.5231 cm^3
• 极化性: 36.82022 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.31
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5