pyridin-2-yl(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 436865
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCC(C(c3ncccc3)O)CC2)cc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H22N6O/c26-18(17-3-1-2-10-20-17)15-8-11-25(12-9-15)13-14-4-6-16(7-5-14)19-21-23-24-22-19/h1-7,10,15,18,26H,8-9,11-13H2,(H,21,22,23,24)
• InChIKey: RQBYVVVMLXSNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-2-yl(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: pyridin-2-yl(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: pyridin-2-yl{1-[4-(2H-tetrazol-5-yl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 7.400288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4390401
• LogD (pH = 7.4): 1.1066289
• Log P: 1.2674289
• 摩尔折射率: 112.184 cm^3
• 极化性: 38.653038 Å^3
• 极化表面积: 90.82 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: 2
• Log P: 1.19
• LOG S: -0.46
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5