N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 714384
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C(=O)(C1(COC)CCC1)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H26F2N2O2/c1-25-13-19(5-2-6-19)18(24)22-17-3-7-23(8-4-17)12-14-9-15(20)11-16(21)10-14/h9-11,17H,2-8,12-13H2,1H3,(H,22,24)
• InChIKey: MMHKHCWOIWKUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.277406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69241565
• LogD (pH = 7.4): 2.1688857
• Log P: 2.3728054
• 摩尔折射率: 92.8862 cm^3
• 极化性: 35.60298 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6