4-{3-[(3-chlorophenyl)methyl]-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 503447
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: c1(n(nc(n1)Cc1cc(Cl)ccc1)C1CCN(CC1)C)Cn1cncc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1cncc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN6/c1-24-8-5-17(6-9-24)26-19(13-25-10-7-21-14-25)22-18(23-26)12-15-3-2-4-16(20)11-15/h2-4,7,10-11,14,17H,5-6,8-9,12-13H2,1H3
• InChIKey: GNUDBHFOGOKJMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.112654
• LogD (pH = 7.4): 1.2221032
• Log P: 2.5316489
• 摩尔折射率: 115.5288 cm^3
• 极化性: 39.409733 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.88
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5