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

• ChemBase编号: 416351
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(CC(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-17-8-5-6-10-21(17)11-13-26-12-7-9-20(16-26)15-25(4)23(27)14-22-18(2)24-28-19(22)3/h5-6,8,10,20H,7,9,11-16H2,1-4H3
• InChIKey: LOYQPUWDINYFMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34268644
• LogD (pH = 7.4): 1.0457908
• Log P: 3.0024
• 摩尔折射率: 114.7435 cm^3
• 极化性: 43.378128 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.79
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7