{[5-(1-benzylpiperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 318870
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(c(nnc1C1CCN(Cc2ccccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccc1)CN(C)C
• InChI: InChI=1S/C19H29N5/c1-4-24-18(15-22(2)3)20-21-19(24)17-10-12-23(13-11-17)14-16-8-6-5-7-9-16/h5-9,17H,4,10-15H2,1-3H3
• InChIKey: MRPSDZXSHADAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-benzylpiperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-benzylpiperidin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-[5-(1-benzylpiperidin-4-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.334557
• LogD (pH = 7.4): 0.3609662
• Log P: 1.8235351
• 摩尔折射率: 101.5236 cm^3
• 极化性: 38.289284 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.45
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6