2-methoxyethyl 3-methyl-3-phenylpiperidine-1-carboxylate

• ChemBase编号: 590939
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)OCCOC)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: COCCOC(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H23NO3/c1-16(14-7-4-3-5-8-14)9-6-10-17(13-16)15(18)20-12-11-19-2/h3-5,7-8H,6,9-13H2,1-2H3
• InChIKey: BNQFNBCTADCERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 3-methyl-3-phenylpiperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 3-methyl-3-phenylpiperidine-1-carboxylate
• 别名: 2-methoxyethyl 3-methyl-3-phenylpiperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7165232
• LogD (pH = 7.4): 2.7165232
• Log P: 2.7165232
• 摩尔折射率: 78.0331 cm^3
• 极化性: 30.605625 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5