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

• ChemBase编号: 846734
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: C1(C(=O)OCC)(CN(Cc2sc(nc2)C)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H28N2O3S/c1-4-26-20(24)21(12-17-7-5-8-18(11-17)25-3)9-6-10-23(15-21)14-19-13-22-16(2)27-19/h5,7-8,11,13H,4,6,9-10,12,14-15H2,1-3H3
• InChIKey: LYJNIXZMYACTSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6652757
• LogD (pH = 7.4): 2.417183
• Log P: 3.5373752
• 摩尔折射率: 107.4397 cm^3
• 极化性: 41.954746 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.23
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5