4-[2-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 398620
• 分子式: C16H18FN3OS
• 平均质量: 319.3970232
• 单一同位素质量: 319.11546143
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C16H18FN3OS/c1-18-16-19-13(10-22-16)15(21)20-8-3-2-7-14(20)11-5-4-6-12(17)9-11/h4-6,9-10,14H,2-3,7-8H2,1H3,(H,18,19)
• InChIKey: NRTFEVDJNBFOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[2-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.206804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.25021
• LogD (pH = 7.4): 3.2502177
• Log P: 3.2502177
• 摩尔折射率: 86.0745 cm^3
• 极化性: 31.707312 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.74
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3