N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxane-2-carboxamide

• ChemBase编号: 760685
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C(=O)(NC1CCN(Cc2cc(c(cc2)F)F)CC1)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O2/c19-15-5-4-13(11-16(15)20)12-22-8-6-14(7-9-22)21-18(23)17-3-1-2-10-24-17/h4-5,11,14,17H,1-3,6-10,12H2,(H,21,23)
• InChIKey: KQOAWDBPZFRQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxane-2-carboxamide
• IUPAC传统名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxane-2-carboxamide
• 别名: N-[1-(3,4-difluorobenzyl)piperidin-4-yl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.084634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40964714
• LogD (pH = 7.4): 1.9031556
• Log P: 2.1182718
• 摩尔折射率: 88.1998 cm^3
• 极化性: 33.771027 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4