2-(adamantan-1-ylsulfanyl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 821014
• 分子式: C19H32N2OS
• 平均质量: 336.53518
• 单一同位素质量: 336.22353465
• SMILES: C12(SCC(=O)NCC3CN(CCC3)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CN1CCCC(C1)CNC(=O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H32N2OS/c1-21-4-2-3-14(12-21)11-20-18(22)13-23-19-8-15-5-16(9-19)7-17(6-15)10-19/h14-17H,2-13H2,1H3,(H,20,22)
• InChIKey: YTGCHVHINIXYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: 2-(1-adamantylthio)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.957671
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0513816
• LogD (pH = 7.4): 0.5708122
• Log P: 2.1159985
• 摩尔折射率: 97.7775 cm^3
• 极化性: 38.61113 Å^3
• 极化表面积: 32.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.48
• 极化表面积: 32.34 Å^2