4-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-4-phenylpiperidine

• ChemBase编号: 561189
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(nc(nn1CC)Cn1ncnc1)C1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CCn1nc(nc1C1(CCN(CC1)C)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C19H25N7/c1-3-26-18(22-17(23-26)13-25-15-20-14-21-25)19(9-11-24(2)12-10-19)16-7-5-4-6-8-16/h4-8,14-15H,3,9-13H2,1-2H3
• InChIKey: YGBBFWLYSDYSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-4-phenylpiperidine
• IUPAC传统名: 4-[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methyl-4-phenylpiperidine
• 别名: 4-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8198309
• LogD (pH = 7.4): 0.9429575
• Log P: 2.185257
• 摩尔折射率: 136.3423 cm^3
• 极化性: 38.493637 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.76
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5