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

• ChemBase编号: 820266
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H20N6O2/c26-19(17-8-2-1-7-16(17)18-21-23-24-22-18)25-10-4-6-15(12-25)27-13-14-5-3-9-20-11-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,21,22,23,24)
• InChIKey: GRNDGPPFOAMHKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4969807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2777977
• LogD (pH = 7.4): -0.12542991
• Log P: 0.7833194
• 摩尔折射率: 113.0024 cm^3
• 极化性: 38.21704 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.85
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5