1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 499204
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1(C(=O)Cn2nnnc2)C(c2sc(C(=O)N3CCCCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCCCC1)Cn1cnnn1
• InChI: InChI=1S/C17H22N6O2S/c24-16(11-22-12-18-19-20-22)23-10-4-5-13(23)14-6-7-15(26-14)17(25)21-8-2-1-3-9-21/h6-7,12-13H,1-5,8-11H2
• InChIKey: RBHWRLKJJRODAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-({5-[1-(1H-tetrazol-1-ylacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8548214
• LogD (pH = 7.4): 0.85482156
• Log P: 0.85482156
• 摩尔折射率: 110.7464 cm^3
• 极化性: 36.611626 Å^3
• 极化表面积: 84.22 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: 0.6
• LOG S: -2.44
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4