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

• ChemBase编号: 357206
• 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)(Cc2cc(OC)ccc2)CC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(s1)N(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31N3O3S/c1-5-28-20(26)22(14-17-7-6-8-18(13-17)27-4)9-11-25(12-10-22)16-19-15-23-21(29-19)24(2)3/h6-8,13,15H,5,9-12,14,16H2,1-4H3
• InChIKey: LVCKUPCDNXKXEH-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-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.839999
• LogD (pH = 7.4): 3.5537548
• Log P: 4.050697
• 摩尔折射率: 117.0549 cm^3
• 极化性: 45.013054 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.42
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5