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

• ChemBase编号: 372264
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(C(=O)N(CCC1)C)(CN1CCC(Oc2c(F)cccc2)CC1)O
• Canonical SMILES: CN1CCCC(C1=O)(O)CN1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C18H25FN2O3/c1-20-10-4-9-18(23,17(20)22)13-21-11-7-14(8-12-21)24-16-6-3-2-5-15(16)19/h2-3,5-6,14,23H,4,7-13H2,1H3
• InChIKey: WLFTVPWYDISILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one
• IUPAC传统名: 3-{[4-(2-fluorophenoxy)piperidin-1-yl]methyl}-3-hydroxy-1-methylpiperidin-2-one
• 别名: 3-{[4-(2-fluorophenoxy)-1-piperidinyl]methyl}-3-hydroxy-1-methyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.445531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9774774
• LogD (pH = 7.4): -0.30069226
• Log P: 1.1070851
• 摩尔折射率: 89.4322 cm^3
• 极化性: 34.693127 Å^3
• 极化表面积: 53.01 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: 2.06
• LOG S: -2.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4