1-(furan-2-carbonyl)-4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine

• ChemBase编号: 701671
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCN(CC2(c3ncc(cc3)C)CCNCC2)CC1)c1occc1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H28N4O2/c1-17-4-5-19(23-15-17)21(6-8-22-9-7-21)16-24-10-12-25(13-11-24)20(26)18-3-2-14-27-18/h2-5,14-15,22H,6-13,16H2,1H3
• InChIKey: OLTYIPYWYJTIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine
• 别名: 1-(2-furoyl)-4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2258615
• LogD (pH = 7.4): -1.1397946
• Log P: 1.4763675
• 摩尔折射率: 105.3506 cm^3
• 极化性: 40.425655 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.0
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4