ethyl 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 571737
• 分子式: C23H29NO4S
• 平均质量: 415.54566
• 单一同位素质量: 415.18172941
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCc3ccccc3)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)(CCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C23H29NO4S/c1-3-28-22(26)23(14-12-18-8-5-4-6-9-18)13-7-15-24(17-23)21(25)20-11-10-19(29-20)16-27-2/h4-6,8-11H,3,7,12-17H2,1-2H3
• InChIKey: CBMFNFMKGXBPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5030117
• LogD (pH = 7.4): 4.5030117
• Log P: 4.5030117
• 摩尔折射率: 114.7145 cm^3
• 极化性: 44.26095 Å^3
• 极化表面积: 55.84 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: 4.19
• LOG S: -4.13
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6