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

• ChemBase编号: 738442
• 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(c3sc(cc3)C)c2)C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)n1cnnn1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H22N6OS/c1-16-7-8-22(31-16)18-11-19(13-20(12-18)29-15-25-26-27-29)23(30)28-10-3-2-6-21(28)17-5-4-9-24-14-17/h4-5,7-9,11-15,21H,2-3,6,10H2,1H3
• InChIKey: BKVSPEQVVSNYQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-2-yl}pyridine
• IUPAC传统名: 3-{1-[3-(5-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-2-yl}pyridine
• 别名: 3-{1-[3-(5-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): 3.7272437
• LogD (pH = 7.4): 3.7948778
• Log P: 3.7958307
• 摩尔折射率: 123.215 cm^3
• 极化性: 47.022713 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: -5.71
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4