ethyl 4-[(3-methoxyphenyl)methyl]-1-(2-methylbutyl)piperidine-4-carboxylate

• ChemBase编号: 414746
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC1)CC(CC)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC(CC)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H33NO3/c1-5-17(3)16-22-12-10-21(11-13-22,20(23)25-6-2)15-18-8-7-9-19(14-18)24-4/h7-9,14,17H,5-6,10-13,15-16H2,1-4H3
• InChIKey: SGRJOSYMLHNEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(2-methylbutyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(2-methylbutyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-(2-methylbutyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0852468
• LogD (pH = 7.4): 2.4708652
• Log P: 4.4315696
• 摩尔折射率: 101.8931 cm^3
• 极化性: 40.193043 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.06
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5