1-(4-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 827577
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)C(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FNO3/c1-16(26)18-5-7-19(8-6-18)21(27)24-12-2-11-22(14-24,15-25)13-17-3-9-20(23)10-4-17/h3-10,25H,2,11-15H2,1H3
• InChIKey: RPRQDJLFDLBOKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8625288
• LogD (pH = 7.4): 2.862529
• Log P: 2.862529
• 摩尔折射率: 103.0314 cm^3
• 极化性: 38.93276 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.42
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5