N-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 723418
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H25FN2O2S/c1-15-10-13-27-20(15)21(26)24-11-8-16(9-12-24)4-7-19(25)23-14-17-2-5-18(22)6-3-17/h2-3,5-6,10,13,16H,4,7-9,11-12,14H2,1H3,(H,23,25)
• InChIKey: KPVZCYPGBDFKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.737947
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6877303
• LogD (pH = 7.4): 3.6877303
• Log P: 3.6877303
• 摩尔折射率: 105.9668 cm^3
• 极化性: 39.920803 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6