N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 766642
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12nc(cn1CCS2)CNC(=O)C1(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H23N5O2S/c1-13-15(3-2-6-20-13)25-18(4-7-19-8-5-18)16(24)21-11-14-12-23-9-10-26-17(23)22-14/h2-3,6,12,19H,4-5,7-11H2,1H3,(H,21,24)
• InChIKey: NHEANNNGYYKDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.73019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2883856
• LogD (pH = 7.4): -1.8955704
• Log P: 0.2883022
• 摩尔折射率: 100.3638 cm^3
• 极化性: 39.134647 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.4
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5