2-[4-(benzyloxy)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 457294
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(scc1C(=O)N)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C16H19N3O2S/c17-15(20)14-11-22-16(18-14)19-8-6-13(7-9-19)21-10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H2,17,20)
• InChIKey: LUEIGWIBLNKAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(benzyloxy)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(benzyloxy)-1-piperidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.346481
• LogD (pH = 7.4): 2.3464823
• Log P: 2.3464823
• 摩尔折射率: 86.9628 cm^3
• 极化性: 32.71115 Å^3
• 极化表面积: 68.45 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.42
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5