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

• ChemBase编号: 448924
• 分子式: C16H31N5
• 平均质量: 293.45084
• 单一同位素质量: 293.25794602
• SMILES: n1nc(cn1CC1CCN(CC(CCC)C)CC1)CNC
• Canonical SMILES: CCCC(CN1CCC(CC1)Cn1nnc(c1)CNC)C
• InChI: InChI=1S/C16H31N5/c1-4-5-14(2)11-20-8-6-15(7-9-20)12-21-13-16(10-17-3)18-19-21/h13-15,17H,4-12H2,1-3H3
• InChIKey: RAYVFXLSJUKZFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6436543
• LogD (pH = 7.4): -1.0577347
• Log P: 2.280898
• 摩尔折射率: 99.2595 cm^3
• 极化性: 34.28533 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.07
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 11