N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 706141
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)NCCC2CN(Cc3occc3)CCC2)[nH]ccc1
• Canonical SMILES: O=C(c1[nH]ccc1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H23N3O2/c21-17(16-6-1-8-18-16)19-9-7-14-4-2-10-20(12-14)13-15-5-3-11-22-15/h1,3,5-6,8,11,14,18H,2,4,7,9-10,12-13H2,(H,19,21)
• InChIKey: RQAVJZWWTXTMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.798407
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2883174
• LogD (pH = 7.4): 0.40488926
• Log P: 1.7641428
• 摩尔折射率: 86.543 cm^3
• 极化性: 32.86054 Å^3
• 极化表面积: 61.27 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: 2.12
• LOG S: -3.21
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 6