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

• ChemBase编号: 349015
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N(Cc1onc(c1)C)C)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C23H33N3O3/c1-17-13-21(29-24-17)15-25(5)22(27)18-7-6-8-20(14-18)28-19-9-11-26(12-10-19)16-23(2,3)4/h6-8,13-14,19H,9-12,15-16H2,1-5H3
• InChIKey: NGYVPVZEBWHPOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39891043
• LogD (pH = 7.4): 1.0703772
• Log P: 2.9030669
• 摩尔折射率: 115.51 cm^3
• 极化性: 44.068043 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.94
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7