N-[2-(4-hydroxyphenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 725433
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(CCC(=O)NCCc2ccc(cc2)O)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C17H26N2O2/c1-19-13-3-2-4-15(19)7-10-17(21)18-12-11-14-5-8-16(20)9-6-14/h5-6,8-9,15,20H,2-4,7,10-13H2,1H3,(H,18,21)
• InChIKey: NBVHQERAPLNDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(4-hydroxyphenyl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.213736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1536745
• LogD (pH = 7.4): 0.13198586
• Log P: 1.5127517
• 摩尔折射率: 85.4067 cm^3
• 极化性: 33.194942 Å^3
• 极化表面积: 52.57 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: 1.75
• LOG S: -2.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6