1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 533288
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H26FN3O2/c19-16-4-1-3-15(11-16)12-20-7-9-22(10-8-20)18(24)14-21-6-2-5-17(23)13-21/h1,3-4,11,17,23H,2,5-10,12-14H2
• InChIKey: QJOWFZRBGQANJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(3-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8244095
• LogD (pH = 7.4): 0.42795643
• Log P: 0.79831946
• 摩尔折射率: 92.0709 cm^3
• 极化性: 35.515503 Å^3
• 极化表面积: 47.02 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: 1.18
• LOG S: -2.65
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4