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

• ChemBase编号: 430317
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2ncc[nH]2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ncc[nH]1)CN1CCCCC1
• InChI: InChI=1S/C18H29N7/c1-23-17(14-24-9-3-2-4-10-24)21-22-18(23)15-6-5-11-25(12-15)13-16-19-7-8-20-16/h7-8,15H,2-6,9-14H2,1H3,(H,19,20)
• InChIKey: OYGFOBREOAOWNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5123448
• LogD (pH = 7.4): 0.10840274
• Log P: 0.42769712
• 摩尔折射率: 101.0448 cm^3
• 极化性: 38.045216 Å^3
• 极化表面积: 65.87 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: 1.26
• LOG S: -1.77
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5