3-{1-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-2-yl}pyridine

• ChemBase编号: 516975
• 分子式: C23H22N6OS
• 平均质量: 430.52538
• 单一同位素质量: 430.15758035
• SMILES: N1(C(=O)c2cc(n3nnnc3)cc(c3scc(c3)C)c2)C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)n1cnnn1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H22N6OS/c1-16-9-22(31-14-16)18-10-19(12-20(11-18)29-15-25-26-27-29)23(30)28-8-3-2-6-21(28)17-5-4-7-24-13-17/h4-5,7,9-15,21H,2-3,6,8H2,1H3
• InChIKey: FBZXXLXHUHQBRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5948043
• LogD (pH = 7.4): 3.6624384
• Log P: 3.6633914
• 摩尔折射率: 123.1999 cm^3
• 极化性: 47.020363 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.66
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4