1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 585444
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1c(N(C)C)ccc(CN2CCC(CC2)(c2ccc(cc2)F)O)c1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H24FN3O/c1-22(2)18-8-3-15(13-21-18)14-23-11-9-19(24,10-12-23)16-4-6-17(20)7-5-16/h3-8,13,24H,9-12,14H2,1-2H3
• InChIKey: DTIYDTBUFIZOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.968331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015100021
• LogD (pH = 7.4): 1.772207
• Log P: 2.5084748
• 摩尔折射率: 95.6288 cm^3
• 极化性: 35.952934 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.86
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4