4,4-difluoro-N-[4-(oxan-2-ylmethoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 689025
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1ccc(cc1)OCC1CCCCO1
• InChI: InChI=1S/C18H24F2N2O3/c19-18(20)8-10-22(11-9-18)17(23)21-14-4-6-15(7-5-14)25-13-16-3-1-2-12-24-16/h4-7,16H,1-3,8-13H2,(H,21,23)
• InChIKey: KISNYISCCGBJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-[4-(oxan-2-ylmethoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-[4-(oxan-2-ylmethoxy)phenyl]piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.14

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.02506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0999732
• LogD (pH = 7.4): 3.0999732
• Log P: 3.0999732
• 摩尔折射率: 90.3126 cm^3
• 极化性: 34.180874 Å^3
• 极化表面积: 50.8 Å^2