4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)ethyl]benzamide

• ChemBase编号: 730659
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCOc1cccnc1
• InChI: InChI=1S/C25H28N4O3/c30-25(28-14-17-31-24-5-3-12-26-18-24)20-6-8-22(9-7-20)32-23-10-15-29(16-11-23)19-21-4-1-2-13-27-21/h1-9,12-13,18,23H,10-11,14-17,19H2,(H,28,30)
• InChIKey: BBACCCWPCNGFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)ethyl]benzamide
• IUPAC传统名: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)ethyl]benzamide
• 别名: 4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-[2-(3-pyridinyloxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.032246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19967334
• LogD (pH = 7.4): 1.7331566
• Log P: 1.9313468
• 摩尔折射率: 122.2762 cm^3
• 极化性: 47.431965 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.54
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9