N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 5297
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1ccccc1C(=O)N1CCC(CC1)CCCCNC(=O)CCc1cccnc1
• Canonical SMILES: O=C(CCc1cccnc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-10,15,19-20H,4-5,7,11-14,16-18H2,(H,26,28)
• InChIKey: UKQGSFUTDYQJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)propanamide
• 别名: N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROPANAMIDE

登记号

• PubChem SID: 160968726; 99444127
• PubChem CID: 9543513

理论计算性质

JChem

• Acid pKa: 15.627458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9869385
• LogD (pH = 7.4): 3.0775294
• Log P: 3.0788517
• 摩尔折射率: 115.6194 cm^3
• 极化性: 44.433895 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.7
• LOG S: -4.62
• 溶解度: 9.34e-03 g/l

详细说明

DrugBank - DB07656

Drug information: experimental