{1-[2-(morpholin-4-yl)benzoyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 501503
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c1-2-8-20(16-23)9-5-10-22(15-20)19(24)17-6-3-4-7-18(17)21-11-13-25-14-12-21/h2-4,6-7,23H,1,5,8-16H2
• InChIKey: KUHBDIIICKNTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(morpholin-4-yl)benzoyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(morpholin-4-yl)benzoyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[2-(4-morpholinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.058499
• LogD (pH = 7.4): 2.0584996
• Log P: 2.0584996
• 摩尔折射率: 100.4654 cm^3
• 极化性: 37.853714 Å^3
• 极化表面积: 53.01 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: 0.4
• LOG S: -2.05
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5