2-(adamantan-1-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 471461
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CC23CC4CC(C2)CC(C3)C4)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H39N3O/c1-25-7-4-21(5-8-25)26-6-2-3-20(16-26)24-22(27)15-23-12-17-9-18(13-23)11-19(10-17)14-23/h17-21H,2-16H2,1H3,(H,24,27)
• InChIKey: MBJUWEFAXUSOIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.046007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5735996
• LogD (pH = 7.4): 0.08071996
• Log P: 2.2401593
• 摩尔折射率: 110.3378 cm^3
• 极化性: 43.71481 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: 3.35
• LOG S: -3.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4