3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 543697
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C21H30N4O3/c1-16-5-8-19(28-16)13-22-20(26)9-6-17-4-3-11-25(15-17)21(27)10-7-18-12-23-24(2)14-18/h5,8,12,14,17H,3-4,6-7,9-11,13,15H2,1-2H3,(H,22,26)
• InChIKey: YEXNTDNBBJUXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.9532995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3089778
• LogD (pH = 7.4): 1.30908
• Log P: 1.3090814
• 摩尔折射率: 118.8387 cm^3
• 极化性: 40.92797 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -4.69
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 8