6-[4-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 402935
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnc1)CCNC1CCN(c2ncc(C#N)cc2)CC1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C18H25N7O/c1-26-11-10-25-14-22-23-18(25)4-7-20-16-5-8-24(9-6-16)17-3-2-15(12-19)13-21-17/h2-3,13-14,16,20H,4-11H2,1H3
• InChIKey: BNZFNNYGICDGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-({2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[4-({2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.107272
• LogD (pH = 7.4): -2.1654282
• Log P: 0.090360336
• 摩尔折射率: 102.2714 cm^3
• 极化性: 37.692173 Å^3
• 极化表面积: 91.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.38
• 极化表面积: 91.89 Å^2
• 可自由旋转的化学键: 8