1-[(2,3-difluorophenyl)methyl]-4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 570792
• 分子式: C21H28F2N4
• 平均质量: 374.4706264
• 单一同位素质量: 374.22820336
• SMILES: c1(cn(nc1)C)CN1CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N4/c1-25-12-16(11-24-25)13-27-10-7-18(14-27)17-5-8-26(9-6-17)15-19-3-2-4-20(22)21(19)23/h2-4,11-12,17-18H,5-10,13-15H2,1H3
• InChIKey: CLKGOEHIMLRYDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1056502
• LogD (pH = 7.4): 1.0066252
• Log P: 3.0978415
• 摩尔折射率: 116.2366 cm^3
• 极化性: 39.650345 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.48
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5