3-[1-(adamantan-2-yl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 732277
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H36N2O2/c1-16-4-6-22(28-16)14-25-23(27)7-5-17-3-2-8-26(15-17)24-20-10-18-9-19(12-20)13-21(24)11-18/h4,6,17-21,24H,2-3,5,7-15H2,1H3,(H,25,27)
• InChIKey: DPFSNROVIAGSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(adamantan-2-yl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(adamantan-2-yl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(2-adamantyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.17924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.05485461
• LogD (pH = 7.4): 0.33414835
• Log P: 3.5512211
• 摩尔折射率: 111.7914 cm^3
• 极化性: 43.764618 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.86
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6