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

• ChemBase编号: 584039
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CC(OCc3cnccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H20N6O2/c26-19(16-5-7-17(8-6-16)25-14-21-22-23-25)24-10-2-4-18(12-24)27-13-15-3-1-9-20-11-15/h1,3,5-9,11,14,18H,2,4,10,12-13H2
• InChIKey: LPJKHYBHISKPFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1739037
• LogD (pH = 7.4): 1.2332269
• Log P: 1.2340523
• 摩尔折射率: 102.5751 cm^3
• 极化性: 38.20644 Å^3
• 极化表面积: 86.03 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: 0
• Log P: -0.02
• LOG S: -1.85
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5