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

• ChemBase编号: 543757
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 405.20861287
• SMILES: c12n(c(c(n1)C)CN1CCC(C(=O)OCC)(CC3OCCCC3)CC1)ccs2
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)nc2n1ccs2)CC1CCCCO1
• InChI: InChI=1S/C21H31N3O3S/c1-3-26-19(25)21(14-17-6-4-5-12-27-17)7-9-23(10-8-21)15-18-16(2)22-20-24(18)11-13-28-20/h11,13,17H,3-10,12,14-15H2,1-2H3
• InChIKey: PZLQTAKJACJXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63997066
• LogD (pH = 7.4): 2.2072558
• Log P: 2.4789956
• 摩尔折射率: 122.0178 cm^3
• 极化性: 42.9063 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.97
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5