1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 423496
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)CCc2ncccc2)CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1ccccn1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c22-18-5-3-4-17(14-18)15-21(16-25)9-12-24(13-10-21)20(26)8-7-19-6-1-2-11-23-19/h1-6,11,14,25H,7-10,12-13,15-16H2
• InChIKey: MCDJHPSAWPAINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one
• 别名: {4-(3-fluorobenzyl)-1-[3-(2-pyridinyl)propanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.183792
• LogD (pH = 7.4): 2.2293365
• Log P: 2.2299516
• 摩尔折射率: 98.8543 cm^3
• 极化性: 38.11751 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.83
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6