3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 577292
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(oc(cc1)CC)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C23H32N2O3/c1-4-19-8-9-21(28-19)16-25-13-5-6-18(15-25)7-12-23(26)24-22-11-10-20(27-3)14-17(22)2/h8-11,14,18H,4-7,12-13,15-16H2,1-3H3,(H,24,26)
• InChIKey: QNHQLRJWOMKPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3446833
• LogD (pH = 7.4): 3.0837398
• Log P: 4.2712593
• 摩尔折射率: 113.928 cm^3
• 极化性: 43.240128 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 4.28
• LOG S: -4.74
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6