N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 384722
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)C(N1CCCCC1)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c1-18(25-13-6-3-7-14-25)21-10-11-22(28-21)23(27)24(2)16-17-26-15-12-19-8-4-5-9-20(19)26/h4-5,8-12,15,18H,3,6-7,13-14,16-17H2,1-2H3
• InChIKey: MIXPZKZDQVFXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0857741
• LogD (pH = 7.4): 2.8531833
• Log P: 3.583983
• 摩尔折射率: 112.3739 cm^3
• 极化性: 44.054836 Å^3
• 极化表面积: 41.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.19
• 极化表面积: 41.62 Å^2
• 可自由旋转的化学键: 6