N-(3-{2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethoxy}phenyl)propanamide

• ChemBase编号: 697200
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)COc2cc(NC(=O)CC)ccc2)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C18H26N2O4/c1-2-17(22)19-14-6-5-8-16(12-14)24-13-18(23)20-10-4-3-7-15(20)9-11-21/h5-6,8,12,15,21H,2-4,7,9-11,13H2,1H3,(H,19,22)
• InChIKey: PLXORIFMYGIDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• 别名: N-(3-{2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.78808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1522045
• LogD (pH = 7.4): 1.1522044
• Log P: 1.1522045
• 摩尔折射率: 92.6812 cm^3
• 极化性: 35.418724 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.11
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7