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

• ChemBase编号: 486234
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(C2CCOCC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H27N5O2/c26-20(16-7-4-10-25(14-16)17-8-11-27-12-9-17)21-13-18-22-19(24-23-18)15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,21,26)(H,22,23,24)
• InChIKey: LAKMZPGXGRDAEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.928479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8801785
• LogD (pH = 7.4): -0.72237307
• Log P: -0.11338888
• 摩尔折射率: 115.6226 cm^3
• 极化性: 40.59407 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5