methyl 5-[4-(2-methylphenoxy)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 496343
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C18H25NO4/c1-14-6-3-4-7-16(14)23-15-10-12-19(13-11-15)17(20)8-5-9-18(21)22-2/h3-4,6-7,15H,5,8-13H2,1-2H3
• InChIKey: UWZSKNXTXGPHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(2-methylphenoxy)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[4-(2-methylphenoxy)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[4-(2-methylphenoxy)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9980217
• LogD (pH = 7.4): 1.9980218
• Log P: 1.9980218
• 摩尔折射率: 87.5481 cm^3
• 极化性: 34.282177 Å^3
• 极化表面积: 55.84 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: 2.86
• LOG S: -3.97
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7