1-[3-(phenylamino)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 401104
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: N1(C(=O)CSc2ncccn2)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)CSc1ncccn1
• InChI: InChI=1S/C17H20N4OS/c22-16(13-23-17-18-9-5-10-19-17)21-11-4-8-15(12-21)20-14-6-2-1-3-7-14/h1-3,5-7,9-10,15,20H,4,8,11-13H2
• InChIKey: NGOIPPSPABYLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(phenylamino)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(phenylamino)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: N-phenyl-1-[(2-pyrimidinylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• LogD (pH = 7.4): 1.9033351
• Log P: 1.903861
• 摩尔折射率: 94.769 cm^3
• 极化性: 35.72328 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.717691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8639475

Provided by Chembridge

• Log P: 2.17
• LOG S: -4.01
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1