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

• ChemBase编号: 835315
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n1nc(cn1CC1CCN(Cc2nccs2)CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnn(c1)CC1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C17H25N5S/c1-2-4-15(3-1)16-12-22(20-19-16)11-14-5-8-21(9-6-14)13-17-18-7-10-23-17/h7,10,12,14-15H,1-6,8-9,11,13H2
• InChIKey: PFCRWQLXCXTZGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91177255
• LogD (pH = 7.4): 2.4847512
• Log P: 2.764373
• 摩尔折射率: 103.9282 cm^3
• 极化性: 35.64485 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: 2.34
• LOG S: -2.61
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5