N-[(5-methylfuran-2-yl)methyl]-3-[1-(morpholine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 732035
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)N1CCOCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H29N3O4/c1-15-4-6-17(26-15)13-20-18(23)7-5-16-3-2-8-22(14-16)19(24)21-9-11-25-12-10-21/h4,6,16H,2-3,5,7-14H2,1H3,(H,20,23)
• InChIKey: ZVTSOBKHEBQNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(morpholine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(morpholine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-[1-(morpholin-4-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.918662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4976186
• LogD (pH = 7.4): 0.49761888
• Log P: 0.497619
• 摩尔折射率: 98.157 cm^3
• 极化性: 37.57818 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.64
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5