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

• ChemBase编号: 540042
• 分子式: C20H25ClN6
• 平均质量: 384.9057
• 单一同位素质量: 384.18292251
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(Cl)cc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)Cl)Cn1cncc1
• InChI: InChI=1S/C20H25ClN6/c1-2-27-19(14-26-12-9-22-15-26)23-24-20(27)17-7-10-25(11-8-17)13-16-3-5-18(21)6-4-16/h3-6,9,12,15,17H,2,7-8,10-11,13-14H2,1H3
• InChIKey: ZNQPMEOPTGJIDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.51
• LOG S: -3.14
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 110.2498 cm^3
• 极化性: 41.259872 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6201215
• LogD (pH = 7.4): 1.6004741
• Log P: 2.3158622