3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 437917
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C20H23N5O2S/c26-18(22-13-16-2-1-7-21-12-16)4-3-15-5-8-24(9-6-15)19(27)17-14-25-10-11-28-20(25)23-17/h1-2,7,10-12,14-15H,3-6,8-9,13H2,(H,22,26)
• InChIKey: MIPLRQPISUMYQA-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-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.041879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0343374
• LogD (pH = 7.4): 1.1058943
• Log P: 1.1069084
• 摩尔折射率: 118.7448 cm^3
• 极化性: 40.602936 Å^3
• 极化表面积: 79.6 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: 1
• Log P: 0.24
• LOG S: -4.63
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6