N-(6-phenoxypyridin-3-yl)-1-(1-propylpiperidin-4-yl)piperidine-2-carboxamide

• ChemBase编号: 599120
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H34N4O2/c1-2-15-28-17-13-21(14-18-28)29-16-7-6-10-23(29)25(30)27-20-11-12-24(26-19-20)31-22-8-4-3-5-9-22/h3-5,8-9,11-12,19,21,23H,2,6-7,10,13-18H2,1H3,(H,27,30)
• InChIKey: YCJJQOGMXYHNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-(1-propylpiperidin-4-yl)piperidine-2-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-(1-propylpiperidin-4-yl)piperidine-2-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1'-propyl-1,4'-bipiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.362588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16540442
• LogD (pH = 7.4): 1.7595834
• Log P: 3.947986
• 摩尔折射率: 125.3584 cm^3
• 极化性: 48.342903 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -3.84
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5