1-[(2,3-difluorophenyl)methyl]-4-[1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 746848
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4c(c(F)ccc4)F)CC3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4O/c1-14-11-19(25-24-14)21(28)27-10-7-16(13-27)15-5-8-26(9-6-15)12-17-3-2-4-18(22)20(17)23/h2-4,11,15-16H,5-10,12-13H2,1H3,(H,24,25)
• InChIKey: GANYIESKXSGPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.850689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18755826
• LogD (pH = 7.4): 1.8953915
• Log P: 2.3821323
• 摩尔折射率: 105.8187 cm^3
• 极化性: 39.179405 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: 1.17
• LOG S: -3.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4