3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase编号: 654053
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c26-17(8-12-25-16-7-2-1-6-15(16)23-19(25)27)22-14-5-3-11-24(13-14)18-20-9-4-10-21-18/h1-2,4,6-7,9-10,14H,3,5,8,11-13H2,(H,22,26)(H,23,27)
• InChIKey: UNVZEXNUCCBOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• 别名: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.909926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.450572
• LogD (pH = 7.4): 1.4527144
• Log P: 1.4527432
• 摩尔折射率: 102.9527 cm^3
• 极化性: 37.944836 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.97
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5