2-phenoxy-N-[4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 620972
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCCOc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCCOc1cccnc1)COc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c32-27(21-34-25-6-2-1-3-7-25)30-23-9-11-24(12-10-23)31-17-13-22(14-18-31)29-16-5-19-33-26-8-4-15-28-20-26/h1-4,6-12,15,20,22,29H,5,13-14,16-19,21H2,(H,30,32)
• InChIKey: DEGLWJRKQHJBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-phenoxy-N-[4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-phenoxy-N-[4-(4-{[3-(3-pyridinyloxy)propyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.790149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33479378
• LogD (pH = 7.4): 0.33226803
• Log P: 2.9659986
• 摩尔折射率: 134.7288 cm^3
• 极化性: 51.523834 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.65
• LOG S: -5.49
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 11