methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 562582
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(n(cnn1)C(C)C)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H30N6/c1-15(2)25-14-22-23-18(25)12-24(4)13-19(7-9-20-10-8-19)17-6-5-16(3)11-21-17/h5-6,11,14-15,20H,7-10,12-13H2,1-4H3
• InChIKey: GYRVCZDFXZFGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.547725
• LogD (pH = 7.4): -1.4270641
• Log P: 1.2037095
• 摩尔折射率: 103.1426 cm^3
• 极化性: 39.146 Å^3
• 极化表面积: 58.87 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: 0.23
• LOG S: -2.2
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6