N-[(2-chloro-6-fluorophenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 723086
• 分子式: C18H24ClFN2O2
• 平均质量: 354.8467632
• 单一同位素质量: 354.15103392
• SMILES: c1(CNC(=O)C2CN(C3CCOCC3)CCC2)c(F)cccc1Cl
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-4-1-5-17(20)15(16)11-21-18(23)13-3-2-8-22(12-13)14-6-9-24-10-7-14/h1,4-5,13-14H,2-3,6-12H2,(H,21,23)
• InChIKey: NJSCVLAYYCQXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.220386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1827139
• LogD (pH = 7.4): -0.2022617
• Log P: 2.2683268
• 摩尔折射率: 93.0442 cm^3
• 极化性: 35.96763 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: 3.44
• LOG S: -4.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4