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

• ChemBase编号: 621494
• 分子式: C22H29NO3S
• 平均质量: 387.53556
• 单一同位素质量: 387.18681479
• SMILES: s1c(ccc1C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C22H29NO3S/c1-3-25-21(24)22(13-16-26-19-7-5-4-6-8-19)11-14-23(15-12-22)17-20-10-9-18(2)27-20/h4-10H,3,11-17H2,1-2H3
• InChIKey: KTCKKCPJMYCGME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0855365
• LogD (pH = 7.4): 3.8395178
• Log P: 4.947253
• 摩尔折射率: 109.7371 cm^3
• 极化性: 42.82871 Å^3
• 极化表面积: 38.77 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: 5.0
• LOG S: -4.29
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7