4-fluoro-N-({1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 375221
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C(=O)(NCC1CN(Cc2cc(c(c(c2)C)O)C)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C22H27FN2O2/c1-15-10-18(11-16(2)21(15)26)14-25-9-3-4-17(13-25)12-24-22(27)19-5-7-20(23)8-6-19/h5-8,10-11,17,26H,3-4,9,12-14H2,1-2H3,(H,24,27)
• InChIKey: FNDGKZXQIAJYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-{[1-(4-hydroxy-3,5-dimethylbenzyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.227311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0891647
• LogD (pH = 7.4): 2.7689326
• Log P: 3.9344044
• 摩尔折射率: 107.0957 cm^3
• 极化性: 40.22493 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5