3-{[(1-methylpiperidin-3-yl)methyl]carbamoyl}adamantan-1-yl acetate

• ChemBase编号: 625590
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C12(C(=O)NCC3CN(CCC3)C)CC3(OC(=O)C)CC(C2)CC(C1)C3
• Canonical SMILES: CN1CCCC(C1)CNC(=O)C12CC3CC(C1)CC(C2)(C3)OC(=O)C
• InChI: InChI=1S/C20H32N2O3/c1-14(23)25-20-9-16-6-17(10-20)8-19(7-16,13-20)18(24)21-11-15-4-3-5-22(2)12-15/h15-17H,3-13H2,1-2H3,(H,21,24)
• InChIKey: BJNMHNQGVQRNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-methylpiperidin-3-yl)methyl]carbamoyl}adamantan-1-yl acetate
• IUPAC传统名: 3-{[(1-methylpiperidin-3-yl)methyl]carbamoyl}adamantan-1-yl acetate
• 别名: 3-({[(1-methylpiperidin-3-yl)methyl]amino}carbonyl)-1-adamantyl acetate

理论计算性质

JChem

• Acid pKa: 15.810485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7159956
• LogD (pH = 7.4): -0.09379486
• Log P: 1.4513916
• 摩尔折射率: 96.1111 cm^3
• 极化性: 38.15706 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5