N-[2-(adamantan-1-yl)-2-hydroxyethyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 829755
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(CNC(=O)CCc1ccncc1)O
• Canonical SMILES: O=C(CCc1ccncc1)NCC(C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C20H28N2O2/c23-18(13-22-19(24)2-1-14-3-5-21-6-4-14)20-10-15-7-16(11-20)9-17(8-15)12-20/h3-6,15-18,23H,1-2,7-13H2,(H,22,24)
• InChIKey: FDQAIPVIHAJJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[2-(1-adamantyl)-2-hydroxyethyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.301424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9336127
• LogD (pH = 7.4): 2.0484374
• Log P: 2.0501785
• 摩尔折射率: 92.6756 cm^3
• 极化性: 36.691628 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.24
• LOG S: -2.21
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6