butyl(ethyl){[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 594411
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN(CC)CCCC
• Canonical SMILES: CCCCN(Cc1nnc(n1c1ccccc1)CC1CCNCC1)CC
• InChI: InChI=1S/C21H33N5/c1-3-5-15-25(4-2)17-21-24-23-20(16-18-11-13-22-14-12-18)26(21)19-9-7-6-8-10-19/h6-10,18,22H,3-5,11-17H2,1-2H3
• InChIKey: XFWMTQQWCQZLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl(ethyl){[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: butyl(ethyl){[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: N-ethyl-N-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}butan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4583118
• LogD (pH = 7.4): -0.31766397
• Log P: 2.886473
• 摩尔折射率: 120.1619 cm^3
• 极化性: 42.759567 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.44
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 9