3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 452005
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H27N3O3/c1-16-4-7-20(29-16)14-25-22(27)9-5-17-3-2-12-26(15-17)23(28)19-6-8-21-18(13-19)10-11-24-21/h4,6-8,10-11,13,17,24H,2-3,5,9,12,14-15H2,1H3,(H,25,27)
• InChIKey: MILYZMHAGCGRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(1H-indol-5-ylcarbonyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.856764
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.555249
• LogD (pH = 7.4): 2.5552492
• Log P: 2.5552492
• 摩尔折射率: 112.3694 cm^3
• 极化性: 43.635918 Å^3
• 极化表面积: 78.34 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: 2
• Log P: 2.55
• LOG S: -5.54
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 6