N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 452295
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: n1c(CC(=O)NCCN2C(CO)CCCC2)csc1C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C14H23N3O2S/c1-11-16-12(10-20-11)8-14(19)15-5-7-17-6-3-2-4-13(17)9-18/h10,13,18H,2-9H2,1H3,(H,15,19)
• InChIKey: HZNSQHXWYHRXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.919742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1944451
• LogD (pH = 7.4): -0.41941226
• Log P: 0.43411112
• 摩尔折射率: 79.4852 cm^3
• 极化性: 30.934294 Å^3
• 极化表面积: 65.46 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: 0.29
• LOG S: -2.93
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6