2-(3-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}phenoxymethyl)pyridine

• ChemBase编号: 780847
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c([nH]nc1C)C1CN(Cc2cc(OCc3ncccc3)ccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H25N5O/c1-16-23-21(25-24-16)18-7-5-11-26(14-18)13-17-6-4-9-20(12-17)27-15-19-8-2-3-10-22-19/h2-4,6,8-10,12,18H,5,7,11,13-15H2,1H3,(H,23,24,25)
• InChIKey: HMCMVUYLUNOQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(3-{[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxymethyl)pyridine
• 别名: 2-[(3-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}phenoxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 10.436762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1613803
• LogD (pH = 7.4): 1.9439065
• Log P: 2.9653907
• 摩尔折射率: 106.5662 cm^3
• 极化性: 40.584072 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.02
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6