1-[2-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperidine

• ChemBase编号: 385421
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H23N5OS/c23-17(21-8-4-16-14(12-21)5-11-24-16)15-13-22(19-18-15)10-9-20-6-2-1-3-7-20/h5,11,13H,1-4,6-10,12H2
• InChIKey: ATZVDZKPFBBJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[2-(4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2,3-triazol-1-yl)ethyl]piperidine
• 别名: 5-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6922979
• LogD (pH = 7.4): 1.0422628
• Log P: 2.2503264
• 摩尔折射率: 106.9018 cm^3
• 极化性: 35.779682 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.81
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4