1-{2-methyl-5-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 415999
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(n3cnnc3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H22N6O2/c1-13-2-3-14(10-16(13)24-9-6-19-18(24)26)17(25)22-7-4-15(5-8-22)23-11-20-21-12-23/h2-3,10-12,15H,4-9H2,1H3,(H,19,26)
• InChIKey: RNXYEMDXQVJEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44058335
• LogD (pH = 7.4): -0.44032478
• Log P: -0.44032148
• 摩尔折射率: 99.143 cm^3
• 极化性: 36.107254 Å^3
• 极化表面积: 83.36 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: -1.32
• LOG S: -1.97
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3