1-(1H-imidazol-4-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 467112
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1c[nH]cn1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-21(16-7-10-26(11-8-16)14-18-12-23-15-24-18)25-17-3-5-19(6-4-17)28-20-2-1-9-22-13-20/h1-6,9,12-13,15-16H,7-8,10-11,14H2,(H,23,24)(H,25,27)
• InChIKey: NYOAOCOLMBXGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.895813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23840141
• LogD (pH = 7.4): 1.3004688
• Log P: 1.6676718
• 摩尔折射率: 107.7764 cm^3
• 极化性: 41.048126 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: 1.72
• LOG S: -3.42
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6