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

• ChemBase编号: 614730
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: n1c(csc1CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C23H32N2O3S/c1-4-27-22(26)23(12-15-28-19-8-6-5-7-9-19)10-13-25(14-11-23)16-21-24-20(17-29-21)18(2)3/h5-9,17-18H,4,10-16H2,1-3H3
• InChIKey: UWTJMARYEDSKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(4-isopropyl-1,3-thiazol-2-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): 3.0950005
• LogD (pH = 7.4): 4.379351
• Log P: 4.4953628
• 摩尔折射率: 116.1192 cm^3
• 极化性: 45.635204 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.44
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7