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

• ChemBase编号: 785076
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(ncc(s1)CN1CC(C(=O)OCC)(CCOc2ccccc2)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)N(C)C)CCOc1ccccc1
• InChI: InChI=1S/C22H31N3O3S/c1-4-27-20(26)22(12-14-28-18-9-6-5-7-10-18)11-8-13-25(17-22)16-19-15-23-21(29-19)24(2)3/h5-7,9-10,15H,4,8,11-14,16-17H2,1-3H3
• InChIKey: GGRPZBIYIVCRSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4145883
• LogD (pH = 7.4): 3.186591
• Log P: 4.127945
• 摩尔折射率: 116.5313 cm^3
• 极化性: 45.015724 Å^3
• 极化表面积: 54.9 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: 4.75
• LOG S: -3.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7