2-(1-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 648010
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(nnn(c1)CC1CN(Cc2nc[nH]c2)CCC1)c1ncccc1
• Canonical SMILES: C1CC(CN(C1)Cc1c[nH]cn1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C17H21N7/c1-2-6-19-16(5-1)17-12-24(22-21-17)10-14-4-3-7-23(9-14)11-15-8-18-13-20-15/h1-2,5-6,8,12-14H,3-4,7,9-11H2,(H,18,20)
• InChIKey: ZNMNIGMPNPQBEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79229844
• LogD (pH = 7.4): 0.81165004
• Log P: 1.4379222
• 摩尔折射率: 102.7692 cm^3
• 极化性: 36.341835 Å^3
• 极化表面积: 75.52 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: 1.16
• LOG S: -1.54
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5