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

• ChemBase编号: 853928
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(CC2)OCc2cnccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H20N6O2/c26-19(17-6-2-1-5-16(17)18-21-23-24-22-18)25-10-7-15(8-11-25)27-13-14-4-3-9-20-12-14/h1-6,9,12,15H,7-8,10-11,13H2,(H,21,22,23,24)
• InChIKey: KRLKUGRJXQEAGQ-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-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[2-(1H-tetrazol-5-yl)benzoyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 4.4970055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1795748
• LogD (pH = 7.4): -0.58283174
• Log P: 0.32592237
• 摩尔折射率: 113.2232 cm^3
• 极化性: 38.217052 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: 0.05
• LOG S: -1.91
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5