N-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 744460
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: C(=O)(N1CCC(Cc2cc(F)ccc2)(CC1)CO)Nc1c(F)cccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccccc1F)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22F2N2O2/c21-16-5-3-4-15(12-16)13-20(14-25)8-10-24(11-9-20)19(26)23-18-7-2-1-6-17(18)22/h1-7,12,25H,8-11,13-14H2,(H,23,26)
• InChIKey: HPAWFAJLKSWNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
• 别名: 4-(3-fluorobenzyl)-N-(2-fluorophenyl)-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.428509
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3452
• LogD (pH = 7.4): 3.345162
• Log P: 3.3452005
• 摩尔折射率: 97.4603 cm^3
• 极化性: 36.16294 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4