[1-(2-ethylpyridine-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 603100
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C17H24N2O2/c1-3-7-17(13-20)8-5-10-19(12-17)16(21)14-6-9-18-15(4-2)11-14/h3,6,9,11,20H,1,4-5,7-8,10,12-13H2,2H3
• InChIKey: ZZBMNGLQWSKECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-ethylpyridine-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-ethylpyridine-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• 别名: [3-allyl-1-(2-ethylisonicotinoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7730904
• LogD (pH = 7.4): 1.7830611
• Log P: 1.7831898
• 摩尔折射率: 84.0238 cm^3
• 极化性: 32.090244 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.31
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5