1-[(6-chloropyridin-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 458444
• 分子式: C14H19ClN6
• 平均质量: 306.79386
• 单一同位素质量: 306.13597232
• SMILES: n1cnn(c1)CCN1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C14H19ClN6/c15-14-2-1-13(9-17-14)10-20-5-3-19(4-6-20)7-8-21-12-16-11-18-21/h1-2,9,11-12H,3-8,10H2
• InChIKey: NTVFSKANXPFMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloropyridin-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[(6-chloropyridin-3-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(6-chloropyridin-3-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0740243
• LogD (pH = 7.4): 0.56087166
• Log P: 0.9113729
• 摩尔折射率: 96.5265 cm^3
• 极化性: 32.023335 Å^3
• 极化表面积: 50.08 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: -0.67
• LOG S: -1.17
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5