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

• ChemBase编号: 741115
• 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)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H25FN2O2S/c1-15-10-12-27-20(15)21(26)24-11-4-5-16(14-24)8-9-19(25)23-13-17-6-2-3-7-18(17)22/h2-3,6-7,10,12,16H,4-5,8-9,11,13-14H2,1H3,(H,23,25)
• InChIKey: HZWCNLVMKYPGDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.60127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.765684
• LogD (pH = 7.4): 3.765684
• Log P: 3.7656841
• 摩尔折射率: 105.8898 cm^3
• 极化性: 39.92066 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: -5.34
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6