N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 663600
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(c1cc2[nH]ccc2cc1)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H23N3O2/c24-20(17-6-5-16-7-8-21-19(16)11-17)22-12-15-3-1-9-23(13-15)14-18-4-2-10-25-18/h2,4-8,10-11,15,21H,1,3,9,12-14H2,(H,22,24)
• InChIKey: VHPWEHZIDDRIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H-indole-6-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.734025
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.2870769
• LogD (pH = 7.4): 1.4825556
• Log P: 2.4600074
• 摩尔折射率: 98.2934 cm^3
• 极化性: 38.51893 Å^3
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.54
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5