ethyl 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 355308
• 分子式: C24H31NO4S
• 平均质量: 429.57224
• 单一同位素质量: 429.19737948
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)sc(cc1)COC
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc(s1)COC
• InChI: InChI=1S/C24H31NO4S/c1-3-29-23(27)24(13-7-10-19-8-5-4-6-9-19)14-16-25(17-15-24)22(26)21-12-11-20(30-21)18-28-2/h4-6,8-9,11-12H,3,7,10,13-18H2,1-2H3
• InChIKey: UMTSIXFQUONMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7916727
• LogD (pH = 7.4): 4.7916727
• Log P: 4.7916727
• 摩尔折射率: 119.4695 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: 3.74
• LOG S: -6.13
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7