4-{[1-benzyl-5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 716632
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)Cc1ccccc1)c1c(ncs1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C20H25N5S/c1-15-19(26-14-21-15)20-22-18(12-16-8-10-24(2)11-9-16)23-25(20)13-17-6-4-3-5-7-17/h3-7,14,16H,8-13H2,1-2H3
• InChIKey: WEUZZWNQSMTIEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.02239818
• LogD (pH = 7.4): 1.7104063
• Log P: 3.235204
• 摩尔折射率: 128.3595 cm^3
• 极化性: 41.040222 Å^3
• 极化表面积: 46.84 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: 3.16
• LOG S: -3.57
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5