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

• ChemBase编号: 430358
• 分子式: C24H33N5O2S
• 平均质量: 455.61612
• 单一同位素质量: 455.23549632
• SMILES: C(=O)(N(C(C1CCN(C(=O)CSc2ncccn2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)CSc1ncccn1)Cc1ccccc1)C)C
• InChI: InChI=1S/C24H33N5O2S/c1-27(2)17-22(30)28(3)21(16-19-8-5-4-6-9-19)20-10-14-29(15-11-20)23(31)18-32-24-25-12-7-13-26-24/h4-9,12-13,20-21H,10-11,14-18H2,1-3H3
• InChIKey: CAZGFHCKVADIIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.73336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14793329
• LogD (pH = 7.4): 1.4890442
• Log P: 1.8424987
• 摩尔折射率: 130.2821 cm^3
• 极化性: 50.208603 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.8
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8