2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl)acetamide

• ChemBase编号: 596480
• 分子式: C26H35N3O2S
• 平均质量: 453.64
• 单一同位素质量: 453.24499838
• SMILES: C(=O)(N(C(C1CCN(C(=O)CSc2ccccc2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)CSc1ccccc1)Cc1ccccc1)C)C
• InChI: InChI=1S/C26H35N3O2S/c1-27(2)19-25(30)28(3)24(18-21-10-6-4-7-11-21)22-14-16-29(17-15-22)26(31)20-32-23-12-8-5-9-13-23/h4-13,22,24H,14-20H2,1-3H3
• InChIKey: IIDSGFOAGHMTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}ethyl)acetamide
• 别名: N~1~,N~2~,N~2~-trimethyl-N~1~-(2-phenyl-1-{1-[(phenylthio)acetyl]-4-piperidinyl}ethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 18.848284
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0968555
• LogD (pH = 7.4): 2.7337694
• Log P: 3.087223
• 摩尔折射率: 133.6718 cm^3
• 极化性: 51.975807 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8