N-(1-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 392925
• 分子式: C27H32F2N4O3
• 平均质量: 498.5647864
• 单一同位素质量: 498.24424734
• SMILES: N1([C@H](C(=O)N2CCC(C(N(C(=O)c3cnccc3)C)Cc3c(cc(cc3)F)F)CC2)CCC1)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C27H32F2N4O3/c1-18(34)33-12-4-6-24(33)27(36)32-13-9-19(10-14-32)25(15-20-7-8-22(28)16-23(20)29)31(2)26(35)21-5-3-11-30-17-21/h3,5,7-8,11,16-17,19,24-25H,4,6,9-10,12-15H2,1-2H3/t24-,25?/m0/s1
• InChIKey: HECFMEKSTBXFHV-SKCDSABHSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(1-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpyridine-3-carboxamide
• 别名: N-[1-[1-(1-acetyl-L-prolyl)-4-piperidinyl]-2-(2,4-difluorophenyl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8573751
• LogD (pH = 7.4): 1.8622562
• Log P: 1.8623189
• 摩尔折射率: 131.7703 cm^3
• 极化性: 49.84417 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.13
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6