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

• ChemBase编号: 850925
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1nccn1C)Cn1cncc1
• InChI: InChI=1S/C17H24N8/c1-22-9-6-19-15(22)11-24-7-3-14(4-8-24)17-21-20-16(23(17)2)12-25-10-5-18-13-25/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3
• InChIKey: FSRMXWLWADOFJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4926531
• LogD (pH = 7.4): -0.70331115
• Log P: -0.46661803
• 摩尔折射率: 97.8749 cm^3
• 极化性: 36.143585 Å^3
• 极化表面积: 69.59 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: 0
• Log P: -0.26
• LOG S: -1.76
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 5