N-({1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 511095
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-20-8-6-14(12-20)10-17(22)21-7-2-4-15(13-21)11-19-18(23)16-5-3-9-24-16/h3,5-6,8-9,12,15H,2,4,7,10-11,13H2,1H3,(H,19,23)
• InChIKey: ACRLFJZIDCMRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0015666
• LogD (pH = 7.4): 1.0015666
• Log P: 1.0015668
• 摩尔折射率: 91.2429 cm^3
• 极化性: 34.33215 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: 2.12
• LOG S: -4.16
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5