N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-4-(piperidin-1-yl)butanamide

• ChemBase编号: 487448
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(sc(c1C)CNC(=O)CCCN1CCCCC1)C(C)C
• Canonical SMILES: O=C(NCc1sc(nc1C)C(C)C)CCCN1CCCCC1
• InChI: InChI=1S/C17H29N3OS/c1-13(2)17-19-14(3)15(22-17)12-18-16(21)8-7-11-20-9-5-4-6-10-20/h13H,4-12H2,1-3H3,(H,18,21)
• InChIKey: ABNWTEJYYGUSFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.652219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9119586
• LogD (pH = 7.4): 0.37278476
• Log P: 2.4745886
• 摩尔折射率: 92.2267 cm^3
• 极化性: 35.724403 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: 2.6
• LOG S: -3.78
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7