N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 577684
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(NCC1CN(C2CCOCC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H28N2O3S/c21-24(22,15-16-5-2-1-3-6-16)19-13-17-7-4-10-20(14-17)18-8-11-23-12-9-18/h1-3,5-6,17-19H,4,7-15H2
• InChIKey: YIRVPLPAJGIARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: 1-phenyl-N-{[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.638183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1150384
• LogD (pH = 7.4): -0.4957849
• Log P: 0.9254163
• 摩尔折射率: 96.3458 cm^3
• 极化性: 38.4965 Å^3
• 极化表面积: 58.64 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5