1-{3-oxo-3-[4-(pyrimidin-4-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 337957
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CCC(c2ncncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncn1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c25-18(8-12-24-17-4-2-1-3-16(17)22-19(24)26)23-10-6-14(7-11-23)15-5-9-20-13-21-15/h1-5,9,13-14H,6-8,10-12H2,(H,22,26)
• InChIKey: MLDRDNAETHAMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[4-(pyrimidin-4-yl)piperidin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{3-oxo-3-[4-(pyrimidin-4-yl)piperidin-1-yl]propyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-[3-oxo-3-(4-pyrimidin-4-ylpiperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0233488
• LogD (pH = 7.4): 1.0233747
• Log P: 1.0233763
• 摩尔折射率: 98.5623 cm^3
• 极化性: 36.791832 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.33
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4