1-(pyridin-2-ylmethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 415150
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccn1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H21N7O/c27-19(22-16-4-6-18(7-5-16)26-14-21-23-24-26)15-8-11-25(12-9-15)13-17-3-1-2-10-20-17/h1-7,10,14-15H,8-9,11-13H2,(H,22,27)
• InChIKey: YWSXGMDXFHKIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-pyridinylmethyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.945747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69613713
• LogD (pH = 7.4): 0.9523808
• Log P: 1.3232789
• 摩尔折射率: 105.5157 cm^3
• 极化性: 39.235466 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 1.2
• LOG S: -3.4
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5