N-[(4-fluorophenyl)methyl]-3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 744168
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)scnc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1cncs1
• InChI: InChI=1S/C19H22FN3O2S/c20-16-4-1-15(2-5-16)11-22-18(24)6-3-14-7-9-23(10-8-14)19(25)17-12-21-13-26-17/h1-2,4-5,12-14H,3,6-11H2,(H,22,24)
• InChIKey: CHMWTUJRPJHICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.422504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0526552
• LogD (pH = 7.4): 2.0526597
• Log P: 2.0526597
• 摩尔折射率: 99.0282 cm^3
• 极化性: 37.328903 Å^3
• 极化表面积: 62.3 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: 1.45
• LOG S: -4.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6