2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}-4H-chromen-4-one

• ChemBase编号: 548185
• 分子式: C23H22FNO4
• 平均质量: 395.4234832
• 单一同位素质量: 395.15328641
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N1CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cc(=O)c2c(o1)cccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C23H22FNO4/c24-17-5-3-4-16(12-17)14-23(15-26)8-10-25(11-9-23)22(28)21-13-19(27)18-6-1-2-7-20(18)29-21/h1-7,12-13,26H,8-11,14-15H2
• InChIKey: CYGVKQLBWDJVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}-4H-chromen-4-one
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}chromen-4-one
• 别名: 2-{[4-(3-fluorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.067575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8152523
• LogD (pH = 7.4): 2.8152523
• Log P: 2.8152523
• 摩尔折射率: 108.0618 cm^3
• 极化性: 40.63914 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.53
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4