ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 433981
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: c1(ncc(s1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H31N3O3S/c1-4-27-20(26)22(12-15-28-18-8-6-5-7-9-18)10-13-25(14-11-22)17-19-16-23-21(29-19)24(2)3/h5-9,16H,4,10-15,17H2,1-3H3
• InChIKey: DVXXIZFRYZMWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8412521
• LogD (pH = 7.4): 3.5307496
• Log P: 3.9720373
• 摩尔折射率: 116.6853 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: 3.96
• LOG S: -4.06
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7