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

• ChemBase编号: 793468
• 分子式: C23H29NO4S
• 平均质量: 415.54566
• 单一同位素质量: 415.18172941
• SMILES: c1(scc(c1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H29NO4S/c1-3-27-22(26)23(11-14-28-20-7-5-4-6-8-20)9-12-24(13-10-23)16-19-15-21(18(2)25)29-17-19/h4-8,15,17H,3,9-14,16H2,1-2H3
• InChIKey: YCWGOUQNZGWRDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.524422
• LogD (pH = 7.4): 3.7582848
• Log P: 3.85904
• 摩尔折射率: 115.0836 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: 4.07
• LOG S: -3.72
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8