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

• ChemBase编号: 344022
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)CCc2cnccc2)CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1cccnc1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c22-19-5-1-3-18(13-19)14-21(16-25)8-11-24(12-9-21)20(26)7-6-17-4-2-10-23-15-17/h1-5,10,13,15,25H,6-9,11-12,14,16H2
• InChIKey: QNTWXYKNXZQXHR-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-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: {4-(3-fluorobenzyl)-1-[3-(3-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): 2.264124
• LogD (pH = 7.4): 2.3547134
• Log P: 2.3560357
• 摩尔折射率: 99.2781 cm^3
• 极化性: 38.11704 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: -3.73
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6