1-{1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 526472
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(C2CCN(Cc3c(c(c(cc3)C)F)C)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C19H29FN2O/c1-14-3-4-16(15(2)19(14)20)13-21-9-5-17(6-10-21)22-11-7-18(23)8-12-22/h3-4,17-18,23H,5-13H2,1-2H3
• InChIKey: YGBGTFCZMTWEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-(3-fluoro-2,4-dimethylbenzyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.227925
• LogD (pH = 7.4): -0.0014511851
• Log P: 2.429053
• 摩尔折射率: 94.0749 cm^3
• 极化性: 35.97748 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.48
• LOG S: -2.65
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3