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

• ChemBase编号: 623118
• 分子式: C23H29NO3S
• 平均质量: 399.54626
• 单一同位素质量: 399.18681479
• SMILES: c1(scc(c1)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1csc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H29NO3S/c1-3-27-22(26)23(10-9-19-7-5-4-6-8-19)11-13-24(14-12-23)16-20-15-21(18(2)25)28-17-20/h4-8,15,17H,3,9-14,16H2,1-2H3
• InChIKey: ATKOVCAQZDGBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-phenylethyl)-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): 3.104709
• LogD (pH = 7.4): 4.415083
• Log P: 4.53994
• 摩尔折射率: 113.591 cm^3
• 极化性: 44.139732 Å^3
• 极化表面积: 46.61 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: 4.24
• LOG S: -4.3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7