N-benzyl-N-methyl-3-(1-phenylmethanesulfonylpiperidin-4-yl)propanamide

• ChemBase编号: 561375
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: S(=O)(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O3S/c1-24(18-21-8-4-2-5-9-21)23(26)13-12-20-14-16-25(17-15-20)29(27,28)19-22-10-6-3-7-11-22/h2-11,20H,12-19H2,1H3
• InChIKey: MZQDVELKCBLNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(1-phenylmethanesulfonylpiperidin-4-yl)propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-(1-phenylmethanesulfonylpiperidin-4-yl)propanamide
• 别名: N-benzyl-3-[1-(benzylsulfonyl)-4-piperidinyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8599281
• LogD (pH = 7.4): 2.8599284
• Log P: 2.8599284
• 摩尔折射率: 116.3829 cm^3
• 极化性: 45.961723 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.71
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7