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

• ChemBase编号: 563138
• 分子式: C21H28ClN3O2S
• 平均质量: 421.98392
• 单一同位素质量: 421.15907583
• SMILES: n1c(sc(c1Cl)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1sc(nc1Cl)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H28ClN3O2S/c1-4-27-19(26)21(14-16-8-6-5-7-9-16)10-12-25(13-11-21)15-17-18(22)23-20(28-17)24(2)3/h5-9H,4,10-15H2,1-3H3
• InChIKey: NCKIXWCWSDFFHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.402007
• LogD (pH = 7.4): 4.84731
• Log P: 5.03259
• 摩尔折射率: 116.4578 cm^3
• 极化性: 44.451687 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.03
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5