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

• ChemBase编号: 794661
• 分子式: C17H25N3O2S2
• 平均质量: 367.5293
• 单一同位素质量: 367.13881906
• SMILES: n1c(csc1CSC)CNC(=O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H25N3O2S2/c1-23-11-15-19-14(10-24-15)9-18-16(21)12-5-7-20(8-6-12)17(22)13-3-2-4-13/h10,12-13H,2-9,11H2,1H3,(H,18,21)
• InChIKey: ZVLZTCYOCLRWIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.972522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3325995
• LogD (pH = 7.4): 1.3326492
• Log P: 1.33265
• 摩尔折射率: 97.58 cm^3
• 极化性: 37.943848 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6