1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 409036
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3cnc(nc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(nc1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H22N8O/c1-14-20-10-15(11-21-14)12-26-8-6-16(7-9-26)19(28)23-17-2-4-18(5-3-17)27-13-22-24-25-27/h2-5,10-11,13,16H,6-9,12H2,1H3,(H,23,28)
• InChIKey: SMEMRGSUSGJMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-methyl-5-pyrimidinyl)methyl]-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.945747
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.252056
• LogD (pH = 7.4): 0.47757882
• Log P: 1.0001287
• 摩尔折射率: 109.4835 cm^3
• 极化性: 40.117092 Å^3
• 极化表面积: 101.72 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: 8
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.45
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5