{4-[(3-fluorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 670193
• 分子式: C18H24FNO3
• 平均质量: 321.3864632
• 单一同位素质量: 321.17402185
• SMILES: C(=O)(N1CCC(Cc2cc(F)ccc2)(CC1)CO)C1COCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1COCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FNO3/c19-16-3-1-2-14(10-16)11-18(13-21)5-7-20(8-6-18)17(22)15-4-9-23-12-15/h1-3,10,15,21H,4-9,11-13H2
• InChIKey: VOWJKRWFMZYSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidin-4-yl}methanol
• 别名: [4-(3-fluorobenzyl)-1-(tetrahydro-3-furanylcarbonyl)-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): 1.427144
• LogD (pH = 7.4): 1.4271442
• Log P: 1.4271442
• 摩尔折射率: 86.1078 cm^3
• 极化性: 33.104027 Å^3
• 极化表面积: 49.77 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: 1.03
• LOG S: -2.23
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4