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

• ChemBase编号: 789462
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C2CCOCC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H26N6O2/c26-19(15-5-4-10-24(14-15)16-8-11-27-12-9-16)20-13-18-21-22-23-25(18)17-6-2-1-3-7-17/h1-3,6-7,15-16H,4-5,8-14H2,(H,20,26)
• InChIKey: FJJIZQJJKHNFPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.317844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8149412
• LogD (pH = 7.4): -1.806998
• Log P: 0.63217103
• 摩尔折射率: 104.2849 cm^3
• 极化性: 39.733135 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5