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

• ChemBase编号: 562359
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: n1c(sc(c1)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N2O2S/c1-3-25-20(24)21(10-9-18-7-5-4-6-8-18)11-13-23(14-12-21)16-19-15-22-17(2)26-19/h4-8,15H,3,9-14,16H2,1-2H3
• InChIKey: IQIRNLSHAZKXNP-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-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7195438
• LogD (pH = 7.4): 3.4472268
• Log P: 3.9837077
• 摩尔折射率: 105.7315 cm^3
• 极化性: 41.273235 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.17
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6