methyl 5-[3-(3-methylphenyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 446872
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)CCCC(=O)OC)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C18H25NO3/c1-14-6-3-7-15(12-14)16-8-5-11-19(13-16)17(20)9-4-10-18(21)22-2/h3,6-7,12,16H,4-5,8-11,13H2,1-2H3
• InChIKey: MOLRZQFUJXOXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(3-methylphenyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[3-(3-methylphenyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[3-(3-methylphenyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6949534
• LogD (pH = 7.4): 2.6949537
• Log P: 2.6949537
• 摩尔折射率: 86.2725 cm^3
• 极化性: 33.591892 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.17
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6