3-fluoro-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 452165
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cc(F)cnc2)CCC1
• Canonical SMILES: Fc1cncc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H18FN5OS/c19-15-6-14(7-20-8-15)18(25)24-4-1-2-13(9-24)17-21-3-5-23(17)10-16-11-26-12-22-16/h3,5-8,11-13H,1-2,4,9-10H2
• InChIKey: CDAANLRZRYVOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-fluoro-5-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-fluoro-5-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6738132
• LogD (pH = 7.4): 1.289056
• Log P: 1.314886
• 摩尔折射率: 96.2225 cm^3
• 极化性: 36.029877 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.96
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4