1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 405608
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)CSc2ncccn2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CSc1ncccn1
• InChI: InChI=1S/C20H26N4OS/c1-15(2)16-6-8-17(9-7-16)23-18-5-3-12-24(13-18)19(25)14-26-20-21-10-4-11-22-20/h4,6-11,15,18,23H,3,5,12-14H2,1-2H3
• InChIKey: WFPMAICKIVNTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: N-(4-isopropylphenyl)-1-[(2-pyrimidinylthio)acetyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.717691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0664878
• LogD (pH = 7.4): 3.1477292
• Log P: 3.1488702
• 摩尔折射率: 108.9598 cm^3
• 极化性: 41.168438 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5