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

• ChemBase编号: 339718
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H30N4O2/c1-17-9-11-20(30-17)14-25-24(29)12-10-19-6-5-13-28(15-19)16-23-18(2)26-21-7-3-4-8-22(21)27-23/h3-4,7-9,11,19H,5-6,10,12-16H2,1-2H3,(H,25,29)
• InChIKey: MYGMLJKBKSJWKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.797893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2881959
• LogD (pH = 7.4): 2.0345817
• Log P: 2.6385663
• 摩尔折射率: 116.4155 cm^3
• 极化性: 46.46766 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.74
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7