1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 599018
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(Cc1oc(cc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccccc1F)Cc1ccc(o1)C
• InChI: InChI=1S/C20H25FN2O3/c1-15-8-9-17(26-15)13-22(2)14-20(25)10-5-11-23(19(20)24)12-16-6-3-4-7-18(16)21/h3-4,6-9,25H,5,10-14H2,1-2H3
• InChIKey: IVRQPMQDQOZICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5679147
• LogD (pH = 7.4): 1.2028707
• Log P: 2.163628
• 摩尔折射率: 98.2138 cm^3
• 极化性: 37.42701 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.0
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6