4-fluoro-N-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 555972
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: C(=O)(N1CC(CNC(=O)c2ccc(cc2)F)CCC1)Cc1nc(sc1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H22FN3O2S/c1-13-22-17(12-26-13)9-18(24)23-8-2-3-14(11-23)10-21-19(25)15-4-6-16(20)7-5-15/h4-7,12,14H,2-3,8-11H2,1H3,(H,21,25)
• InChIKey: TWERJLOLUHYKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.946812
• LogD (pH = 7.4): 1.9481525
• Log P: 1.9481697
• 摩尔折射率: 98.69 cm^3
• 极化性: 37.232025 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.13
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5