1-(4-{4-[(1-ethyl-1H-1,2,3-triazol-4-yl)amino]piperidin-1-yl}phenyl)-3-methylimidazolidin-2-one

• ChemBase编号: 560014
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(Nc3nnn(c3)CC)CC2)cc1
• Canonical SMILES: CCn1nnc(c1)NC1CCN(CC1)c1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H27N7O/c1-3-25-14-18(21-22-25)20-15-8-10-24(11-9-15)16-4-6-17(7-5-16)26-13-12-23(2)19(26)27/h4-7,14-15,20H,3,8-13H2,1-2H3
• InChIKey: PAMQMKXTGSUISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(1-ethyl-1H-1,2,3-triazol-4-yl)amino]piperidin-1-yl}phenyl)-3-methylimidazolidin-2-one
• IUPAC传统名: 1-(4-{4-[(1-ethyl-1,2,3-triazol-4-yl)amino]piperidin-1-yl}phenyl)-3-methylimidazolidin-2-one
• 别名: 1-(4-{4-[(1-ethyl-1H-1,2,3-triazol-4-yl)amino]-1-piperidinyl}phenyl)-3-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 16.39958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3371534
• LogD (pH = 7.4): 1.405316
• Log P: 1.4062581
• 摩尔折射率: 119.0039 cm^3
• 极化性: 39.200203 Å^3
• 极化表面积: 69.53 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.94
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5