N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 721682
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: C1(=O)N(c2cc(NC(=O)N3CCC(n4cnnc4)CC3)ccc2)CCN1C
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C18H23N7O2/c1-22-9-10-25(18(22)27)16-4-2-3-14(11-16)21-17(26)23-7-5-15(6-8-23)24-12-19-20-13-24/h2-4,11-13,15H,5-10H2,1H3,(H,21,26)
• InChIKey: HJOUXAIIAZGVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• 别名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.122506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.676804
• LogD (pH = 7.4): -0.67654634
• Log P: -0.6765423
• 摩尔折射率: 103.4598 cm^3
• 极化性: 37.532436 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.18
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3