N-[2-(1H-imidazol-4-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 534267
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(CC(C(=O)NCCc2nc[nH]c2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H26N4O2/c21-16(18-6-3-14-10-17-12-19-14)13-2-1-7-20(11-13)15-4-8-22-9-5-15/h10,12-13,15H,1-9,11H2,(H,17,19)(H,18,21)
• InChIKey: PVSUKJDJQZILIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.101162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5257215
• LogD (pH = 7.4): -2.8642042
• Log P: -0.27840516
• 摩尔折射率: 85.155 cm^3
• 极化性: 33.0618 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.49
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5