3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 738224
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C22H27N5O2S/c1-25(12-9-18-6-2-3-10-23-18)20(28)8-7-17-5-4-11-26(15-17)21(29)19-16-27-13-14-30-22(27)24-19/h2-3,6,10,13-14,16-17H,4-5,7-9,11-12,15H2,1H3
• InChIKey: MGPFMRMAYGSSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6830176
• LogD (pH = 7.4): 1.726438
• Log P: 1.7270229
• 摩尔折射率: 127.7417 cm^3
• 极化性: 44.27462 Å^3
• 极化表面积: 70.81 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -4.83
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 7