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

• ChemBase编号: 572212
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: n1c(c(sc1CCC)CNC(=O)CC1CCN(CC1)C(C)C)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C18H31N3OS/c1-5-6-18-20-14(4)16(23-18)12-19-17(22)11-15-7-9-21(10-8-15)13(2)3/h13,15H,5-12H2,1-4H3,(H,19,22)
• InChIKey: FURDGHHLGGHFNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.698081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7786525
• LogD (pH = 7.4): 0.6326505
• Log P: 2.5572429
• 摩尔折射率: 96.6966 cm^3
• 极化性: 37.56448 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.13
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7