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

• ChemBase编号: 648104
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)C2CC2)CC(CNC(=O)CC23CC4CC(C2)CC(C3)C4)CCC1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C22H34N2O2/c25-20(12-22-9-16-6-17(10-22)8-18(7-16)11-22)23-13-15-2-1-5-24(14-15)21(26)19-3-4-19/h15-19H,1-14H2,(H,23,25)
• InChIKey: RDFFTNQIMZPQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]acetamide
• 别名: 2-(1-adamantyl)-N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.000698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.264797
• LogD (pH = 7.4): 2.2647982
• Log P: 2.2647982
• 摩尔折射率: 101.4971 cm^3
• 极化性: 40.021893 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5