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

• ChemBase编号: 688120
• 分子式: C19H21F2N3O2S
• 平均质量: 393.4507464
• 单一同位素质量: 393.13225437
• SMILES: C(=O)(c1scnc1)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C19H21F2N3O2S/c20-15-5-3-14(8-16(15)21)9-23-18(25)6-4-13-2-1-7-24(11-13)19(26)17-10-22-12-27-17/h3,5,8,10,12-13H,1-2,4,6-7,9,11H2,(H,23,25)
• InChIKey: JNKBLQVGRJHQJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.273311
• LogD (pH = 7.4): 2.2733152
• Log P: 2.2733154
• 摩尔折射率: 99.1676 cm^3
• 极化性: 37.082424 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: 1.52
• LOG S: -4.66
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6