1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 689683
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4O/c1-14-11-24-20(25-14)21(28)27-10-7-16(13-27)15-5-8-26(9-6-15)12-17-3-2-4-18(22)19(17)23/h2-4,11,15-16H,5-10,12-13H2,1H3,(H,24,25)
• InChIKey: CAWAZAOPWBZBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• Acid pKa: 11.243066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22079471
• LogD (pH = 7.4): 1.9316787
• Log P: 2.417022
• 摩尔折射率: 104.6858 cm^3
• 极化性: 39.192646 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.0
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4