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

• ChemBase编号: 332415
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: n1c(scc1CC)CNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H22N4O2S/c1-2-11-9-21-13(17-11)7-16-12(19)8-18-5-3-10(4-6-18)14(15)20/h9-10H,2-8H2,1H3,(H2,15,20)(H,16,19)
• InChIKey: DYALJWVRTVDCNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.163317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7888093
• LogD (pH = 7.4): -0.48362714
• Log P: -0.3606074
• 摩尔折射率: 81.3621 cm^3
• 极化性: 31.545736 Å^3
• 极化表面积: 88.32 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.37
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6