3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 646343
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nnn(c1)C1CN(Cc2cscc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1cscc1)N1CCCC1
• InChI: InChI=1S/C17H23N5OS/c23-17(21-7-1-2-8-21)16-12-22(19-18-16)15-4-3-6-20(11-15)10-14-5-9-24-13-14/h5,9,12-13,15H,1-4,6-8,10-11H2
• InChIKey: ROIQWXBOMKOJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 3-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 3-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41391534
• LogD (pH = 7.4): 1.354817
• Log P: 2.0989945
• 摩尔折射率: 106.3079 cm^3
• 极化性: 35.78014 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: 2.33
• LOG S: -2.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4