4-(4-fluorophenyl)-4-hydroxy-N-(2-methoxy-6-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 469999
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C(=O)(Nc1c(OC)cccc1C)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCC(CC1)(O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN2O3/c1-14-4-3-5-17(26-2)18(14)22-19(24)23-12-10-20(25,11-13-23)15-6-8-16(21)9-7-15/h3-9,25H,10-13H2,1-2H3,(H,22,24)
• InChIKey: PIRLMINBUVZRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-4-hydroxy-N-(2-methoxy-6-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-fluorophenyl)-4-hydroxy-N-(2-methoxy-6-methylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-fluorophenyl)-4-hydroxy-N-(2-methoxy-6-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.982246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7895162
• LogD (pH = 7.4): 2.7895055
• Log P: 2.7895162
• 摩尔折射率: 99.3384 cm^3
• 极化性: 37.150085 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3