1-(furan-2-ylmethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 590957
• 分子式: C17H23N3O2S2
• 平均质量: 365.51342
• 单一同位素质量: 365.12316899
• SMILES: n1c(csc1CSC)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H23N3O2S2/c1-23-12-16-19-14(11-24-16)9-18-17(21)13-4-6-20(7-5-13)10-15-3-2-8-22-15/h2-3,8,11,13H,4-7,9-10,12H2,1H3,(H,18,21)
• InChIKey: RINSPRQGRPMZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.630525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0653203
• LogD (pH = 7.4): 0.7055861
• Log P: 1.6661105
• 摩尔折射率: 98.3121 cm^3
• 极化性: 38.064533 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.11
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7