N-(1-methylpiperidin-4-yl)-2-[3-(methylsulfanyl)phenyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 752470
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3OS/c1-23-12-8-19(9-13-23)24(16-17-6-10-22-11-7-17)21(25)15-18-4-3-5-20(14-18)26-2/h3-7,10-11,14,19H,8-9,12-13,15-16H2,1-2H3
• InChIKey: GSUHONWAQMKBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-2-[3-(methylsulfanyl)phenyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-2-[3-(methylsulfanyl)phenyl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(1-methyl-4-piperidinyl)-2-[3-(methylthio)phenyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53323764
• LogD (pH = 7.4): 1.3258893
• Log P: 2.4132276
• 摩尔折射率: 109.6469 cm^3
• 极化性: 42.495922 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.36
• LOG S: -2.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6