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

• ChemBase编号: 459895
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(CC(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)nonc1C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C21H30N4O3/c1-16-19(23-28-22-16)13-21(26)24(2)14-17-7-6-11-25(15-17)12-10-18-8-4-5-9-20(18)27-3/h4-5,8-9,17H,6-7,10-15H2,1-3H3
• InChIKey: XPECRGLAYICVDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4290812
• LogD (pH = 7.4): 0.19024043
• Log P: 1.741896
• 摩尔折射率: 109.5724 cm^3
• 极化性: 41.512417 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.19
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7