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

• ChemBase编号: 684864
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: C(=O)(N(CCn1nccc1)CC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CCn1cccn1
• InChI: InChI=1S/C25H31N5O2/c1-2-29(18-19-30-15-5-14-27-30)25(31)21-7-9-23(10-8-21)32-24-11-16-28(17-12-24)20-22-6-3-4-13-26-22/h3-10,13-15,24H,2,11-12,16-20H2,1H3
• InChIKey: UZALLYSJKZWVOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6532012
• LogD (pH = 7.4): 2.1180673
• Log P: 2.3150346
• 摩尔折射率: 136.5186 cm^3
• 极化性: 48.143616 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.81
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8