N-(4-fluoro-2-methylphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 546226
• 分子式: C20H29FN2OS
• 平均质量: 364.5204632
• 单一同位素质量: 364.19846278
• SMILES: N1(CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)C1CCSCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C20H29FN2OS/c1-15-13-17(21)5-6-19(15)22-20(24)7-4-16-3-2-10-23(14-16)18-8-11-25-12-9-18/h5-6,13,16,18H,2-4,7-12,14H2,1H3,(H,22,24)
• InChIKey: CVUOUWHQQIUYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(thian-4-yl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.628561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4613379
• LogD (pH = 7.4): 1.4027567
• Log P: 3.9174895
• 摩尔折射率: 105.4571 cm^3
• 极化性: 40.010494 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.36
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5