4-({4-phenyl-5-[(1,3-thiazol-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 464142
• 分子式: C18H21N5S2
• 平均质量: 371.52284
• 单一同位素质量: 371.1238377
• SMILES: n1(c(nnc1SCc1nccs1)CC1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCC(CC1)Cc1nnc(n1c1ccccc1)SCc1nccs1
• InChI: InChI=1S/C18H21N5S2/c1-2-4-15(5-3-1)23-16(12-14-6-8-19-9-7-14)21-22-18(23)25-13-17-20-10-11-24-17/h1-5,10-11,14,19H,6-9,12-13H2
• InChIKey: HPOQGHVXHQZISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-phenyl-5-[(1,3-thiazol-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-({4-phenyl-5-[(1,3-thiazol-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 4-({4-phenyl-5-[(1,3-thiazol-2-ylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5831934
• LogD (pH = 7.4): -0.12579727
• Log P: 2.6487684
• 摩尔折射率: 115.1978 cm^3
• 极化性: 40.582222 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.72
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6