N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 452824
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CSc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CSc1ccccn1
• InChI: InChI=1S/C22H27N3OS/c1-24(22(26)16-27-21-10-4-5-11-23-21)19-9-6-12-25(15-19)20-13-17-7-2-3-8-18(17)14-20/h2-5,7-8,10-11,19-20H,6,9,12-16H2,1H3
• InChIKey: MUCONLCTWLWYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.778856
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4596729
• LogD (pH = 7.4): 2.2030904
• Log P: 3.3823059
• 摩尔折射率: 112.399 cm^3
• 极化性: 43.473297 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5