N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 434776
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1oc(cc1C)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H26N4O3/c1-17-14-22(30-26-17)15-25-23(28)18-5-7-20(8-6-18)29-21-9-12-27(13-10-21)16-19-4-2-3-11-24-19/h2-8,11,14,21H,9-10,12-13,15-16H2,1H3,(H,25,28)
• InChIKey: ZQQBLUKSXIVKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(3-methyl-5-isoxazolyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.714173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.016900247
• LogD (pH = 7.4): 1.448184
• Log P: 1.6453594
• 摩尔折射率: 114.4045 cm^3
• 极化性: 43.558025 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.65
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7