N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 460842
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(C(=O)NCCN2C(CO)CCCC2)c(OCC(=C)C)cccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C19H28N2O3/c1-15(2)14-24-18-9-4-3-8-17(18)19(23)20-10-12-21-11-6-5-7-16(21)13-22/h3-4,8-9,16,22H,1,5-7,10-14H2,2H3,(H,20,23)
• InChIKey: AWAJHCWGQAWGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.076301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34145683
• LogD (pH = 7.4): 1.4199456
• Log P: 2.1031778
• 摩尔折射率: 96.0646 cm^3
• 极化性: 37.110962 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.35
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8