ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 411424
• 分子式: C22H26ClNO3S
• 平均质量: 419.96474
• 单一同位素质量: 419.13219238
• SMILES: c1(scc(c1)CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1csc(c1)C(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H26ClNO3S/c1-3-27-21(26)22(13-18-6-4-5-7-19(18)23)8-10-24(11-9-22)14-17-12-20(16(2)25)28-15-17/h4-7,12,15H,3,8-11,13-14H2,1-2H3
• InChIKey: CHPQQYGZLNHYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.340542
• LogD (pH = 7.4): 4.5932417
• Log P: 4.6994157
• 摩尔折射率: 113.7948 cm^3
• 极化性: 44.177284 Å^3
• 极化表面积: 46.61 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: 4.57
• LOG S: -3.76
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6