ethyl 4-[(4-chlorophenyl)methyl]-1-(1-methoxypropan-2-yl)piperidine-4-carboxylate

• ChemBase编号: 641080
• 分子式: C19H28ClNO3
• 平均质量: 353.88352
• 单一同位素质量: 353.17577144
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC1)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)OCC)C
• InChI: InChI=1S/C19H28ClNO3/c1-4-24-18(22)19(13-16-5-7-17(20)8-6-16)9-11-21(12-10-19)15(2)14-23-3/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: WFZXUEOFSCOJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1-methoxypropan-2-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1-methoxypropan-2-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(2-methoxy-1-methylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9904483
• LogD (pH = 7.4): 2.7399504
• Log P: 3.8740132
• 摩尔折射率: 97.3518 cm^3
• 极化性: 38.386726 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.79
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5