N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 581334
• 分子式: C16H26ClN3OS
• 平均质量: 343.91514
• 单一同位素质量: 343.14851115
• SMILES: s1c(c(nc1CCNC(=O)CC1CCN(CC1)C(C)C)C)Cl
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C16H26ClN3OS/c1-11(2)20-8-5-13(6-9-20)10-14(21)18-7-4-15-19-12(3)16(17)22-15/h11,13H,4-10H2,1-3H3,(H,18,21)
• InChIKey: DQHKUXGFNDRPCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.887079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.097871
• LogD (pH = 7.4): 0.3122765
• Log P: 2.2368538
• 摩尔折射率: 91.235 cm^3
• 极化性: 35.926956 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.23
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6