N-[3-(1H-imidazol-1-yl)propyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 385939
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CCCn1cncc1)CN1CCCCC1=O
• InChI: InChI=1S/C19H25N5O2/c25-18-6-1-2-10-24(18)15-19(26)23(14-17-5-3-7-20-13-17)11-4-9-22-12-8-21-16-22/h3,5,7-8,12-13,16H,1-2,4,6,9-11,14-15H2
• InChIKey: WBTLHVZZKURUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-(2-oxopiperidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.430882
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92439437
• LogD (pH = 7.4): -0.38895923
• Log P: -0.3192844
• 摩尔折射率: 98.7174 cm^3
• 极化性: 37.792843 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -1.65
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 8