1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 645811
• 分子式: C24H23N3O2S
• 平均质量: 417.52332
• 单一同位素质量: 417.15109799
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CSc2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CSc1ncccn1
• InChI: InChI=1S/C24H23N3O2S/c28-21(15-30-24-25-11-3-12-26-24)27-13-2-5-18(14-27)23(29)20-10-9-17-8-7-16-4-1-6-19(20)22(16)17/h1,3-4,6,9-12,18H,2,5,7-8,13-15H2
• InChIKey: BIHCJTVVNFEEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(2-pyrimidinylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.308678
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.699584
• LogD (pH = 7.4): 3.6996474
• Log P: 3.6996484
• 摩尔折射率: 120.0504 cm^3
• 极化性: 46.785744 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.68
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5