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

• ChemBase编号: 764509
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: n1c(csc1C)CNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1csc(n1)C
• InChI: InChI=1S/C13H20N4O2S/c1-9-16-11(8-20-9)6-15-12(18)7-17-4-2-10(3-5-17)13(14)19/h8,10H,2-7H2,1H3,(H2,14,19)(H,15,18)
• InChIKey: ZWFJKDPJLCWACQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7542605
• LogD (pH = 7.4): -1.2698433
• Log P: -1.0611433
• 摩尔折射率: 76.7352 cm^3
• 极化性: 29.715212 Å^3
• 极化表面积: 88.32 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: 2
• Log P: -0.85
• LOG S: -1.95
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5