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

• ChemBase编号: 695464
• 分子式: C24H31NO4S
• 平均质量: 429.57224
• 单一同位素质量: 429.19737948
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)sc(cc1)COC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(s1)COC)CCCc1ccccc1
• InChI: InChI=1S/C24H31NO4S/c1-3-29-23(27)24(14-7-11-19-9-5-4-6-10-19)15-8-16-25(18-24)22(26)21-13-12-20(30-21)17-28-2/h4-6,9-10,12-13H,3,7-8,11,14-18H2,1-2H3
• InChIKey: MLKLFHXVGGRAKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9475803
• LogD (pH = 7.4): 4.9475803
• Log P: 4.9475803
• 摩尔折射率: 119.3155 cm^3
• 极化性: 46.02455 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: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.72
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7