5-[7-fluoro-2-({[1-(piperidin-1-yl)cyclohexyl]formamido}methyl)-2,3-dihydro-1-benzofuran-5-yl]pyridine-3-carboxamide

• ChemBase编号: 488590
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: c12c(cc(cc2F)c2cc(C(=O)N)cnc2)CC(O1)CNC(=O)C1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NCC1Cc2c(O1)c(F)cc(c2)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C27H33FN4O3/c28-23-14-18(20-12-21(25(29)33)16-30-15-20)11-19-13-22(35-24(19)23)17-31-26(34)27(7-3-1-4-8-27)32-9-5-2-6-10-32/h11-12,14-16,22H,1-10,13,17H2,(H2,29,33)(H,31,34)
• InChIKey: COBWBWSWCWXIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-fluoro-2-({[1-(piperidin-1-yl)cyclohexyl]formamido}methyl)-2,3-dihydro-1-benzofuran-5-yl]pyridine-3-carboxamide
• IUPAC传统名: 5-[7-fluoro-2-({[1-(piperidin-1-yl)cyclohexyl]formamido}methyl)-2,3-dihydro-1-benzofuran-5-yl]pyridine-3-carboxamide
• 别名: 5-{7-fluoro-2-[({[1-(1-piperidinyl)cyclohexyl]carbonyl}amino)methyl]-2,3-dihydro-1-benzofuran-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.516511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03886642
• LogD (pH = 7.4): 1.7158164
• Log P: 3.1292703
• 摩尔折射率: 131.7937 cm^3
• 极化性: 51.711483 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.61
• LOG S: -5.02
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6