N-(4-fluoro-3-methylphenyl)-4-(3-hydroxypiperidin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 314106
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)Nc1cc(c(cc1)F)C
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C18H26FN3O2/c1-13-11-14(4-5-17(13)19)20-18(24)21-9-6-15(7-10-21)22-8-2-3-16(23)12-22/h4-5,11,15-16,23H,2-3,6-10,12H2,1H3,(H,20,24)
• InChIKey: HLVLYWDSPPFTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methylphenyl)-4-(3-hydroxypiperidin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-3-methylphenyl)-4-(3-hydroxypiperidin-1-yl)piperidine-1-carboxamide
• 别名: N-(4-fluoro-3-methylphenyl)-3-hydroxy-1,4'-bipiperidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.700831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4817488
• LogD (pH = 7.4): 0.041302644
• Log P: 1.7831547
• 摩尔折射率: 93.6033 cm^3
• 极化性: 35.05158 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.07
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2