2-hydroxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 580553
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(nnnc1)c1cc(c(C(=O)NC2CN(Cc3ncccc3)CCC2)cc1)O
• Canonical SMILES: O=C(c1ccc(cc1O)n1cnnn1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H21N7O2/c27-18-10-16(26-13-21-23-24-26)6-7-17(18)19(28)22-15-5-3-9-25(12-15)11-14-4-1-2-8-20-14/h1-2,4,6-8,10,13,15,27H,3,5,9,11-12H2,(H,22,28)
• InChIKey: JKJBTXAYUFUAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.02984
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.40799862
• LogD (pH = 7.4): 1.3521132
• Log P: 1.3299651
• 摩尔折射率: 106.1127 cm^3
• 极化性: 39.65457 Å^3
• 极化表面积: 109.06 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: 7
• 质子供体: 2
• Log P: 0.71
• LOG S: -0.69
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 5