2-[2-(butan-2-yl)phenoxy]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 446190
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(CCC(CC1)O)CCNC(=O)COc1c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCCN1CCC(CC1)O)C
• InChI: InChI=1S/C19H30N2O3/c1-3-15(2)17-6-4-5-7-18(17)24-14-19(23)20-10-13-21-11-8-16(22)9-12-21/h4-7,15-16,22H,3,8-14H2,1-2H3,(H,20,23)
• InChIKey: AMOHJJZIVPIWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47434995
• LogD (pH = 7.4): 1.2394809
• Log P: 1.7365732
• 摩尔折射率: 95.8599 cm^3
• 极化性: 37.491913 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.978573

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.44
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8