N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(methylsulfanyl)benzamide

• ChemBase编号: 518343
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C(=O)(c1c(SC)cccc1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C19H29N3OS/c1-21-12-9-16(10-13-21)22-11-5-6-15(14-22)20-19(23)17-7-3-4-8-18(17)24-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H,20,23)
• InChIKey: UBENHWJCEUUVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(methylsulfanyl)benzamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.542375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5093746
• LogD (pH = 7.4): 0.15300152
• Log P: 2.1867945
• 摩尔折射率: 103.4734 cm^3
• 极化性: 39.907974 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.8
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3