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

• ChemBase编号: 413440
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1ccncc1)COc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c31-26(20-32-25-4-2-1-3-5-25)29-23-6-8-24(9-7-23)30-18-13-22(14-19-30)28-17-12-21-10-15-27-16-11-21/h1-11,15-16,22,28H,12-14,17-20H2,(H,29,31)
• InChIKey: NVHJDWWKRDDGDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.789902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16791764
• LogD (pH = 7.4): 0.73489237
• Log P: 3.2751236
• 摩尔折射率: 128.6788 cm^3
• 极化性: 48.932957 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.48
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9