ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 862023
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: n1c(sc(c1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C21H28N2O3S/c1-3-25-20(24)21(11-14-26-18-7-5-4-6-8-18)9-12-23(13-10-21)16-19-15-22-17(2)27-19/h4-8,15H,3,9-14,16H2,1-2H3
• InChIKey: AQDWISRSCBMKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.146617
• LogD (pH = 7.4): 2.844254
• Log P: 3.302808
• 摩尔折射率: 107.2241 cm^3
• 极化性: 41.957428 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.67
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7