3-[1-(3-acetamidopropanoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 499553
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)CCNC(=O)C)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCNC(=O)C
• InChI: InChI=1S/C19H29N3O4/c1-14-5-7-17(26-14)12-21-18(24)8-6-16-4-3-11-22(13-16)19(25)9-10-20-15(2)23/h5,7,16H,3-4,6,8-13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: QXNBNDWTFOKDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-acetamidopropanoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(3-acetamidopropanoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(N-acetyl-beta-alanyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.98535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26595786
• LogD (pH = 7.4): -0.26595774
• Log P: -0.26595765
• 摩尔折射率: 98.1153 cm^3
• 极化性: 37.68334 Å^3
• 极化表面积: 91.65 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: 0.3
• LOG S: -3.06
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 8