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

• ChemBase编号: 556415
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(c(sc1CCC)CNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C17H29N3OS/c1-5-6-16-19-13(4)15(22-16)11-18-17(21)14-7-9-20(10-8-14)12(2)3/h12,14H,5-11H2,1-4H3,(H,18,21)
• InChIKey: SCOVYVAGCYFLBQ-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]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.60439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0069194
• LogD (pH = 7.4): 0.31071487
• Log P: 2.3686414
• 摩尔折射率: 92.1215 cm^3
• 极化性: 35.72431 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: 2.62
• LOG S: -3.8
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6