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

• ChemBase编号: 777465
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: n1c(csc1CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1scc(n1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O3S/c1-5-28-22(26)23(14-18-7-6-8-19(13-18)27-4)9-11-25(12-10-23)15-21-24-20(16-29-21)17(2)3/h6-8,13,16-17H,5,9-12,14-15H2,1-4H3
• InChIKey: LGMTYYQNJFGDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0930283
• LogD (pH = 7.4): 4.436712
• Log P: 4.5740223
• 摩尔折射率: 116.4888 cm^3
• 极化性: 45.632515 Å^3
• 极化表面积: 51.66 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: 4.33
• LOG S: -3.84
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5