2-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 450478
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(CC(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)c(onc1C)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C23H33N3O3/c1-17-21(18(2)29-24-17)15-23(27)25(3)16-19-9-12-26(13-10-19)14-11-20-7-5-6-8-22(20)28-4/h5-8,19H,9-16H2,1-4H3
• InChIKey: FQEKHFADHDDPLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8220847
• LogD (pH = 7.4): 0.83902234
• Log P: 2.2897503
• 摩尔折射率: 116.2643 cm^3
• 极化性: 44.13267 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: 2.08
• LOG S: -3.42
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7