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

• ChemBase编号: 856493
• 分子式: C18H22ClN7
• 平均质量: 371.86718
• 单一同位素质量: 371.16252142
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(Cl)ccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H22ClN7/c1-24-17(11-26-13-20-12-21-26)22-23-18(24)15-5-7-25(8-6-15)10-14-3-2-4-16(19)9-14/h2-4,9,12-13,15H,5-8,10-11H2,1H3
• InChIKey: OZHRZDITFQBRHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84630597
• LogD (pH = 7.4): 0.91520333
• Log P: 1.5951885
• 摩尔折射率: 115.7272 cm^3
• 极化性: 38.54979 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: 1.33
• LOG S: -2.04
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5