4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 696512
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)Cc1sccc1C)C
• InChI: InChI=1S/C17H26N4S/c1-13(2)10-15-11-21(19-18-15)16-4-7-20(8-5-16)12-17-14(3)6-9-22-17/h6,9,11,13,16H,4-5,7-8,10,12H2,1-3H3
• InChIKey: POBLFZYOZMFFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1-[(3-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5281355
• LogD (pH = 7.4): 2.089025
• Log P: 3.7613058
• 摩尔折射率: 103.6812 cm^3
• 极化性: 35.31476 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5