N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 541482
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(Cc1onc(c1)C)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C22H31N3O3/c1-17-13-21(28-23-17)14-22(26)24(2)15-19-5-4-11-25(16-19)12-10-18-6-8-20(27-3)9-7-18/h6-9,13,19H,4-5,10-12,14-16H2,1-3H3
• InChIKey: ACBJMHMBIPEGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2123579
• LogD (pH = 7.4): 0.3117402
• Log P: 2.051747
• 摩尔折射率: 110.8933 cm^3
• 极化性: 42.368404 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.7
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8