1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 399647
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)CSc2ccncc2)CC(N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCOCC1)CSc1ccncc1
• InChI: InChI=1S/C16H23N3O2S/c20-16(13-22-15-3-5-17-6-4-15)19-7-1-2-14(12-19)18-8-10-21-11-9-18/h3-6,14H,1-2,7-13H2
• InChIKey: XCKQKFXJSMRFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 4-{1-[(4-pyridinylthio)acetyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• Acid pKa: 18.832516
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6170019
• LogD (pH = 7.4): 0.4113907
• Log P: 0.45655808
• 摩尔折射率: 88.8126 cm^3
• 极化性: 34.70628 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -0.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4