N-[3-(furan-2-yl)phenyl]-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 407032
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)Cc2cn(cc2)C)CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1ccn(c1)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H25N3O3/c1-25-10-7-17(16-25)14-22(27)26-11-8-18(9-12-26)23(28)24-20-5-2-4-19(15-20)21-6-3-13-29-21/h2-7,10,13,15-16,18H,8-9,11-12,14H2,1H3,(H,24,28)
• InChIKey: VRUYDPVIDCFTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)phenyl]-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)phenyl]-1-[2-(1-methylpyrrol-3-yl)acetyl]piperidine-4-carboxamide
• 别名: N-[3-(2-furyl)phenyl]-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.778108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7698483
• LogD (pH = 7.4): 2.769848
• Log P: 2.7698483
• 摩尔折射率: 112.823 cm^3
• 极化性: 43.612507 Å^3
• 极化表面积: 67.48 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.83
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5