4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine

• ChemBase编号: 849782
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCNCC1)Cn1cncc1
• InChI: InChI=1S/C18H29N7/c1-2-25-17(13-23-12-9-20-14-23)21-22-18(25)15-5-10-24(11-6-15)16-3-7-19-8-4-16/h9,12,14-16,19H,2-8,10-11,13H2,1H3
• InChIKey: DONVPMQONXUZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.28102
• LogD (pH = 7.4): -3.62601
• Log P: -0.3688975
• 摩尔折射率: 100.9888 cm^3
• 极化性: 37.968563 Å^3
• 极化表面积: 63.8 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.29
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5