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

• ChemBase编号: 399225
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(C(=O)NCc2nocc2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1nocc1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H26N4O3/c1-17-2-3-22(21(14-17)23(28)25-15-19-8-13-29-26-19)30-20-6-11-27(12-7-20)16-18-4-9-24-10-5-18/h2-5,8-10,13-14,20H,6-7,11-12,15-16H2,1H3,(H,25,28)
• InChIKey: NQPPTPLCTGWRJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.909573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33579567
• LogD (pH = 7.4): 1.4267452
• Log P: 2.1074095
• 摩尔折射率: 114.9767 cm^3
• 极化性: 43.561913 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: 1.79
• LOG S: -4.3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7