2-(adamantan-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 404021
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H36N2O2/c25-20-3-7-23(8-4-20)19-1-5-24(6-2-19)21(26)15-22-12-16-9-17(13-22)11-18(10-16)14-22/h16-20,25H,1-15H2
• InChIKey: ZJSYEKLSNLMADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-(1-adamantylacetyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9363347
• LogD (pH = 7.4): -0.37637943
• Log P: 1.2976859
• 摩尔折射率: 103.7285 cm^3
• 极化性: 40.958195 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3