1-phenyl-N-({1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 562394
• 分子式: C19H24N4O3S2
• 平均质量: 420.54886
• 单一同位素质量: 420.12898265
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CSc2ncccn2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C19H24N4O3S2/c24-18(14-27-19-20-9-5-10-21-19)23-11-4-8-17(13-23)12-22-28(25,26)15-16-6-2-1-3-7-16/h1-3,5-7,9-10,17,22H,4,8,11-15H2
• InChIKey: PCVCDVDUOPVYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-({1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: 1-phenyl-N-({1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: 1-phenyl-N-({1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.60988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0676131
• LogD (pH = 7.4): 1.0674425
• Log P: 1.0676806
• 摩尔折射率: 111.1572 cm^3
• 极化性: 43.600002 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.12
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7