{1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 432396
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-2-4-19(15-22)5-3-6-21(14-19)18(23)16-11-17(25-13-16)12-20-7-9-24-10-8-20/h2,11,13,22H,1,3-10,12,14-15H2
• InChIKey: SYSMGURIRXYCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-allyl-1-[5-(4-morpholinylmethyl)-3-furoyl]-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): 0.62210196
• LogD (pH = 7.4): 0.9459195
• Log P: 0.9520992
• 摩尔折射率: 96.9704 cm^3
• 极化性: 36.968224 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.23
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6