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

• ChemBase编号: 359205
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C23H32N2O3/c1-16-12-21(28-18(16)3)15-25-11-5-6-19(14-25)7-10-23(26)24-22-9-8-20(27-4)13-17(22)2/h8-9,12-13,19H,5-7,10-11,14-15H2,1-4H3,(H,24,26)
• InChIKey: ZZUMPYMBUMZBOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(4,5-dimethyl-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): 1.2375591
• LogD (pH = 7.4): 2.943223
• Log P: 4.2621584
• 摩尔折射率: 114.4452 cm^3
• 极化性: 43.162 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.04
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6