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

• ChemBase编号: 773237
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CCc1ccccc1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H24N6O/c28-21(23-19-6-8-20(9-7-19)27-16-22-24-25-27)18-11-14-26(15-12-18)13-10-17-4-2-1-3-5-17/h1-9,16,18H,10-15H2,(H,23,28)
• InChIKey: FGLPWWTWLDFUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5454185
• LogD (pH = 7.4): 0.9371418
• Log P: 2.7481406
• 摩尔折射率: 112.9498 cm^3
• 极化性: 41.902115 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.37
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6