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

• ChemBase编号: 498788
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12nc(cn1CCS2)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H22N4O2S/c22-16(18-10-14-11-21-7-9-24-17(21)19-14)13-3-5-20(6-4-13)12-15-2-1-8-23-15/h1-2,8,11,13H,3-7,9-10,12H2,(H,18,22)
• InChIKey: YBWUFJNNVGKYOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5162996
• LogD (pH = 7.4): 0.29606012
• Log P: 1.2571411
• 摩尔折射率: 94.5007 cm^3
• 极化性: 36.2928 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.04
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5