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

• ChemBase编号: 526109
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c(csc1CN1C(C(=O)NC)CCCC1)c1ccccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-18-17(21)15-9-5-6-10-20(15)11-16-19-14(12-22-16)13-7-3-2-4-8-13/h2-4,7-8,12,15H,5-6,9-11H2,1H3,(H,18,21)
• InChIKey: WNNFLULVPHBJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide
• 别名: N-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.387209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.547513
• LogD (pH = 7.4): 2.578857
• Log P: 2.6367166
• 摩尔折射率: 88.5911 cm^3
• 极化性: 35.793636 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.81
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4