1-(1H-imidazol-4-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 540062
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c[nH]cn1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-21(16-8-10-26(11-9-16)14-18-12-22-15-24-18)25-17-6-7-20(23-13-17)28-19-4-2-1-3-5-19/h1-7,12-13,15-16H,8-11,14H2,(H,22,24)(H,25,27)
• InChIKey: MWJBFJGTUCMQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(1H-imidazol-4-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.598369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4322298
• LogD (pH = 7.4): 1.9123915
• Log P: 2.2621293
• 摩尔折射率: 108.0899 cm^3
• 极化性: 41.05261 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.34
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6