N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 530760
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(C(Oc1cc2c(cc1)cccc2)C)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H26N2O3/c1-15(20(24)21-10-13-22-11-8-18(23)9-12-22)25-19-7-6-16-4-2-3-5-17(16)14-19/h2-7,14-15,18,23H,8-13H2,1H3,(H,21,24)
• InChIKey: ZFBHKLUEKDHNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)ethyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 14.949511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5154424
• LogD (pH = 7.4): 1.1707065
• Log P: 1.6052364
• 摩尔折射率: 98.0122 cm^3
• 极化性: 39.558025 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6