3-methyl-1-[3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 661430
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(CCC2)C)cc(c2sc(cc2)C)c1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(s1)C
• InChI: InChI=1S/C19H21N5OS/c1-13-4-3-7-23(11-13)19(25)16-8-15(18-6-5-14(2)26-18)9-17(10-16)24-12-20-21-22-24/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3
• InChIKey: YPKOFNIRBILYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-methyl-1-[3-(5-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• 别名: 3-methyl-1-[3-(5-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5942354
• LogD (pH = 7.4): 3.5942357
• Log P: 3.5942357
• 摩尔折射率: 105.5607 cm^3
• 极化性: 40.17135 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.44
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3