2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 782211
• 分子式: C29H32FN5O3
• 平均质量: 517.5944832
• 单一同位素质量: 517.24891813
• SMILES: c1(c(C(=O)N[C@@H]2C(=O)NCCCC2)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H32FN5O3/c1-38-26-12-5-2-8-20(26)23-14-13-21(28(36)33-24-10-6-7-15-31-29(24)37)27(32-23)35-18-16-34(17-19-35)25-11-4-3-9-22(25)30/h2-5,8-9,11-14,24H,6-7,10,15-19H2,1H3,(H,31,37)(H,33,36)/t24-/m0/s1
• InChIKey: BJYSYNAZOIFBDN-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-3-carboxamide
• 别名: 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-N-[(3S)-2-oxo-3-azepanyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.772596
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.2366943
• LogD (pH = 7.4): 4.245661
• Log P: 4.2457767
• 摩尔折射率: 145.3015 cm^3
• 极化性: 55.430866 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.73
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5