N-[1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-phenylethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 401771
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)C(=O)c1cn2c(n1)scc2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O2S/c1-29(24(32)21-9-5-6-12-27-21)23(17-19-7-3-2-4-8-19)20-10-13-30(14-11-20)25(33)22-18-31-15-16-34-26(31)28-22/h2-9,12,15-16,18,20,23H,10-11,13-14,17H2,1H3
• InChIKey: PEIQQFUHRLTJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-phenylethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2-phenylethyl]-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.286601
• LogD (pH = 7.4): 3.2866478
• Log P: 3.2866485
• 摩尔折射率: 143.7319 cm^3
• 极化性: 49.957336 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -5.6
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6