1-(2-methyl-5-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 752881
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(Cc3n(cnn3)C)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H26N6O2/c1-14-3-4-16(12-17(14)26-10-7-21-20(26)28)19(27)25-8-5-15(6-9-25)11-18-23-22-13-24(18)2/h3-4,12-13,15H,5-11H2,1-2H3,(H,21,28)
• InChIKey: WZUMXQNQRVASLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[2-methyl-5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)phenyl]imidazolidin-2-one

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): 0.33022258
• LogD (pH = 7.4): 0.33115256
• Log P: 0.33116442
• 摩尔折射率: 108.434 cm^3
• 极化性: 39.62181 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.06
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4