N-[(5-methylfuran-2-yl)methyl]-3-{1-[3-(thiophen-3-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 860531
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: N1(C(=O)CCc2cscc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCc1cscc1
• InChI: InChI=1S/C21H28N2O3S/c1-16-4-7-19(26-16)13-22-20(24)8-5-17-3-2-11-23(14-17)21(25)9-6-18-10-12-27-15-18/h4,7,10,12,15,17H,2-3,5-6,8-9,11,13-14H2,1H3,(H,22,24)
• InChIKey: XPOXTHWOFHCIFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[3-(thiophen-3-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[3-(thiophen-3-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[3-(3-thienyl)propanoyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.975239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.661663
• LogD (pH = 7.4): 2.6616633
• Log P: 2.6616633
• 摩尔折射率: 107.0411 cm^3
• 极化性: 41.005974 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.51
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8