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

• ChemBase编号: 710289
• 分子式: C23H29NO4S
• 平均质量: 415.54566
• 单一同位素质量: 415.18172941
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(sc2)C(=O)C)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1csc(c1)C(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C23H29NO4S/c1-3-27-22(26)23(11-13-28-20-8-5-4-6-9-20)10-7-12-24(17-23)15-19-14-21(18(2)25)29-16-19/h4-6,8-9,14,16H,3,7,10-13,15,17H2,1-2H3
• InChIKey: FSGCQVLKLXITBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0640843
• LogD (pH = 7.4): 3.6839075
• Log P: 4.0149474
• 摩尔折射率: 114.9296 cm^3
• 极化性: 44.823814 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -3.69
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8