1-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 782567
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CN1CCC(C(=O)N)CC1)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C16H26N4O2S/c1-10(15-11(2)23-12(3)18-15)19(4)14(21)9-20-7-5-13(6-8-20)16(17)22/h10,13H,5-9H2,1-4H3,(H2,17,22)
• InChIKey: GKWSYJYPVQTHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.085617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5679021
• LogD (pH = 7.4): 0.050348483
• Log P: 0.3771579
• 摩尔折射率: 91.1821 cm^3
• 极化性: 35.13266 Å^3
• 极化表面积: 79.53 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: -0.26
• LOG S: -2.76
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5