N-[(2-fluorophenyl)methyl]-3-{1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 445825
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C23H32FN3O3/c24-20-8-2-1-7-19(20)16-25-21(28)11-10-18-6-5-14-27(17-18)23(30)12-15-26-13-4-3-9-22(26)29/h1-2,7-8,18H,3-6,9-17H2,(H,25,28)
• InChIKey: JAKZVGRYBUDXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[3-(2-oxopiperidin-1-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[3-(2-oxo-1-piperidinyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.971126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5121837
• LogD (pH = 7.4): 1.512184
• Log P: 1.512184
• 摩尔折射率: 113.1841 cm^3
• 极化性: 43.49211 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.58
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8