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

• ChemBase编号: 651452
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: n1c(csc1CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1scc(n1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C23H32N2O2S/c1-4-27-22(26)23(11-10-19-8-6-5-7-9-19)12-14-25(15-13-23)16-21-24-20(17-28-21)18(2)3/h5-9,17-18H,4,10-16H2,1-3H3
• InChIKey: VXFAKTCTIRFEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenylethyl)-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-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(4-isopropyl-1,3-thiazol-2-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): 3.6737008
• LogD (pH = 7.4): 5.0327377
• Log P: 5.1762624
• 摩尔折射率: 114.6266 cm^3
• 极化性: 44.955425 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.07
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6