N-[3-(4-hydroxyphenyl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 320302
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N(CC(=O)NCCCc1ccc(cc1)O)(C1CCNCC1)C
• Canonical SMILES: O=C(CN(C1CCNCC1)C)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C17H27N3O2/c1-20(15-8-11-18-12-9-15)13-17(22)19-10-2-3-14-4-6-16(21)7-5-14/h4-7,15,18,21H,2-3,8-13H2,1H3,(H,19,22)
• InChIKey: IPKWQOMIJVOMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-hydroxyphenyl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[3-(4-hydroxyphenyl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[3-(4-hydroxyphenyl)propyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 9.432123
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.433266
• LogD (pH = 7.4): -1.774098
• Log P: -0.029999534
• 摩尔折射率: 88.8975 cm^3
• 极化性: 34.721222 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 1.16
• LOG S: -1.84
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7