1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 515593
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCC(CC1)OC)O
• Canonical SMILES: COC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O3/c1-26-15-5-9-22(10-6-15)13-19(25)7-2-8-23(18(19)24)12-14-3-4-16(20)17(21)11-14/h3-4,11,15,25H,2,5-10,12-13H2,1H3
• InChIKey: QOVYORGZIYXASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-[(4-methoxy-1-piperidinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.446144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.028396
• LogD (pH = 7.4): -0.57531637
• Log P: 1.2832351
• 摩尔折射率: 94.7525 cm^3
• 极化性: 36.266624 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.77
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4