1-(3-{[3-(2-oxoimidazolidin-1-yl)phenyl]formamido}propyl)piperidine-3-carboxamide

• ChemBase编号: 464203
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCCN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C19H27N5O3/c20-17(25)15-5-2-9-23(13-15)10-3-7-21-18(26)14-4-1-6-16(12-14)24-11-8-22-19(24)27/h1,4,6,12,15H,2-3,5,7-11,13H2,(H2,20,25)(H,21,26)(H,22,27)
• InChIKey: FPCFNDZIWNEFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-oxoimidazolidin-1-yl)phenyl]formamido}propyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(3-{[3-(2-oxoimidazolidin-1-yl)phenyl]formamido}propyl)piperidine-3-carboxamide
• 别名: 1-(3-{[3-(2-oxoimidazolidin-1-yl)benzoyl]amino}propyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.587385
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9042423
• LogD (pH = 7.4): -2.3917706
• Log P: -0.631376
• 摩尔折射率: 102.551 cm^3
• 极化性: 38.90213 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.34
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 7