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

• ChemBase编号: 673612
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C(=O)(N(Cc1nocc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1nocc1
• InChI: InChI=1S/C23H26N4O3/c1-26(16-20-11-15-29-25-20)23(28)18-5-7-21(8-6-18)30-22-9-13-27(14-10-22)17-19-4-2-3-12-24-19/h2-8,11-12,15,22H,9-10,13-14,16-17H2,1H3
• InChIKey: CQWYDCPQCOGUOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23747903
• LogD (pH = 7.4): 1.7021871
• Log P: 1.8991361
• 摩尔折射率: 114.31 cm^3
• 极化性: 43.636856 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 1.34
• LOG S: -3.15
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7