N-[(2-fluorophenyl)methyl]-3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propanamide

• ChemBase编号: 855802
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(C2CN(CCC(=O)NCc3c(F)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H25FN4O/c1-23-12-9-21-19(23)16-6-4-10-24(14-16)11-8-18(25)22-13-15-5-2-3-7-17(15)20/h2-3,5,7,9,12,16H,4,6,8,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: IIYZJMOQBRXJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.94664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7610623
• LogD (pH = 7.4): 0.22959642
• Log P: 1.8429544
• 摩尔折射率: 96.2544 cm^3
• 极化性: 36.657166 Å^3
• 极化表面积: 50.16 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: 1.4
• LOG S: -2.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6