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

• ChemBase编号: 761396
• 分子式: C17H22Cl2N4
• 平均质量: 353.28938
• 单一同位素质量: 352.12215208
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc(c(c(c2)Cl)C)Cl)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C17H22Cl2N4/c1-12-15(18)7-14(8-16(12)19)10-23-5-3-13(4-6-23)9-17-21-20-11-22(17)2/h7-8,11,13H,3-6,9-10H2,1-2H3
• InChIKey: HLWPLKUONGMKDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4084361
• LogD (pH = 7.4): 3.0299778
• Log P: 3.362276
• 摩尔折射率: 98.1312 cm^3
• 极化性: 36.735523 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.7
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4