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

• ChemBase编号: 499873
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: C1(=O)N(CCNC(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H29N5O3/c29-22(25-11-15-28-16-12-26-23(28)30)18-4-6-20(7-5-18)31-21-8-13-27(14-9-21)17-19-3-1-2-10-24-19/h1-7,10,21H,8-9,11-17H2,(H,25,29)(H,26,30)
• InChIKey: NGOUDXNNRPERQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.527143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1933037
• LogD (pH = 7.4): 0.271877
• Log P: 0.46911407
• 摩尔折射率: 117.7756 cm^3
• 极化性: 45.21082 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 0.88
• LOG S: -4.7
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8