N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 493348
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H32N4O3/c1-2-29-17-19(15-24(29)30)16-27-25(31)20-6-8-22(9-7-20)32-23-10-13-28(14-11-23)18-21-5-3-4-12-26-21/h3-9,12,19,23H,2,10-11,13-18H2,1H3,(H,27,31)
• InChIKey: QJOFVWNBQKAJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.059656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6681707
• LogD (pH = 7.4): 0.79702604
• Log P: 0.99427235
• 摩尔折射率: 123.8243 cm^3
• 极化性: 47.74783 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.59
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7