ethyl 4-[(3-methoxyphenyl)methyl]-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 441802
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c12n(c(c(n1)C)CN1CCC(C(=O)OCC)(Cc3cc(OC)ccc3)CC1)ccs2
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)nc2n1ccs2)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29N3O3S/c1-4-29-21(27)23(15-18-6-5-7-19(14-18)28-3)8-10-25(11-9-23)16-20-17(2)24-22-26(20)12-13-30-22/h5-7,12-14H,4,8-11,15-16H2,1-3H3
• InChIKey: KXFSMHZWXFVHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[(6-methylimidazo[2,1-b][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): 1.3920406
• LogD (pH = 7.4): 3.011291
• Log P: 3.3385472
• 摩尔折射率: 130.0839 cm^3
• 极化性: 45.828598 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.47
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5