4-(5-methylpyridin-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol

• ChemBase编号: 417338
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H22N6O2/c1-15-2-7-18(21-12-15)20(28)8-10-25(11-9-20)19(27)17-5-3-16(4-6-17)13-26-14-22-23-24-26/h2-7,12,14,28H,8-11,13H2,1H3
• InChIKey: FCUGTHDEDPLWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9044878
• LogD (pH = 7.4): 1.0213445
• Log P: 1.023078
• 摩尔折射率: 117.7578 cm^3
• 极化性: 39.158714 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.397561

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.17
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4