1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(pyridin-2-ylsulfanyl)propan-1-one

• ChemBase编号: 374382
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)C(Sc1ncccc1)C
• Canonical SMILES: O=C(C(Sc1ccccn1)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H24N4OS/c1-15-6-5-9-20-17(15)14-22-10-12-23(13-11-22)19(24)16(2)25-18-7-3-4-8-21-18/h3-9,16H,10-14H2,1-2H3
• InChIKey: ZKEGCVIPODARNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(pyridin-2-ylsulfanyl)propan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(pyridin-2-ylsulfanyl)propan-1-one
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[2-(2-pyridinylthio)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.970374
• LogD (pH = 7.4): 2.2966459
• Log P: 2.3028848
• 摩尔折射率: 102.34 cm^3
• 极化性: 39.68892 Å^3
• 极化表面积: 49.33 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: 1.67
• LOG S: -1.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5