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

• ChemBase编号: 772129
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C1(C(=O)N(CCC1)C)(CN1CCN(Cc2cc(F)ccc2)CC1)O
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)CC1(O)CCCN(C1=O)C
• InChI: InChI=1S/C18H26FN3O2/c1-20-7-3-6-18(24,17(20)23)14-22-10-8-21(9-11-22)13-15-4-2-5-16(19)12-15/h2,4-5,12,24H,3,6-11,13-14H2,1H3
• InChIKey: YVUHLODXBHIVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-hydroxy-1-methylpiperidin-2-one
• IUPAC传统名: 3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-3-hydroxy-1-methylpiperidin-2-one
• 别名: 3-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-3-hydroxy-1-methyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7705667
• LogD (pH = 7.4): -0.006056823
• Log P: 1.0264666
• 摩尔折射率: 92.1107 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: 2.45
• LOG S: -1.03
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4