N-(1-methanesulfonylpiperidin-4-yl)-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 579555
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1CCC(NC(=O)CN2CCC(CC2)c2ccccc2)CC1)C
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H29N3O3S/c1-26(24,25)22-13-9-18(10-14-22)20-19(23)15-21-11-7-17(8-12-21)16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3,(H,20,23)
• InChIKey: OQJAVUWICWYQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[1-(methylsulfonyl)-4-piperidinyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.282225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0386558
• LogD (pH = 7.4): -0.34502152
• Log P: 0.1048147
• 摩尔折射率: 102.9005 cm^3
• 极化性: 40.78825 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.58
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4