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

• ChemBase编号: 621221
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(cco1)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nocc1)NCc1ccncc1
• InChI: InChI=1S/C22H24N4O3/c27-22(24-15-17-5-10-23-11-6-17)18-1-3-20(4-2-18)29-21-7-12-26(13-8-21)16-19-9-14-28-25-19/h1-6,9-11,14,21H,7-8,12-13,15-16H2,(H,24,27)
• InChIKey: NFSHJARECAHISH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22602703
• LogD (pH = 7.4): 1.5071672
• Log P: 1.5939882
• 摩尔折射率: 109.9355 cm^3
• 极化性: 41.796955 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: 1.36
• LOG S: -3.76
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7