1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 501208
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H32N4O3/c28-17-22-7-6-21(30-22)16-26-12-8-20(9-13-26)27-11-3-4-18(15-27)23(29)25-14-19-5-1-2-10-24-19/h1-2,5-7,10,18,20,28H,3-4,8-9,11-17H2,(H,25,29)
• InChIKey: UOEUYIAUMVZHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-{[5-(hydroxymethyl)-2-furyl]methyl}-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.618772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.060682
• LogD (pH = 7.4): -2.2168636
• Log P: 0.38837084
• 摩尔折射率: 116.0164 cm^3
• 极化性: 45.08632 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.12
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7