N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-4-(piperidin-1-yl)butanamide

• ChemBase编号: 835572
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N(C(=O)CCCN1CCCCC1)(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)CCCN1CCCCC1)C
• InChI: InChI=1S/C18H26N2O3/c1-19(14-17(22)15-7-9-16(21)10-8-15)18(23)6-5-13-20-11-3-2-4-12-20/h7-10,21H,2-6,11-14H2,1H3
• InChIKey: XSMFEDOXOSVNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-4-(piperidin-1-yl)butanamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-4-(1-piperidinyl)butanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.684246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3079033
• LogD (pH = 7.4): 0.27780783
• Log P: 0.53015155
• 摩尔折射率: 91.1673 cm^3
• 极化性: 35.087894 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.12
• LOG S: -2.75
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7