1-[(2,3-difluorophenyl)methyl]-4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 662969
• 分子式: C21H28F2N4
• 平均质量: 374.4706264
• 单一同位素质量: 374.22820336
• SMILES: c1([nH]nc(c1)C)CN1CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N4/c1-15-11-19(25-24-15)14-27-10-7-17(12-27)16-5-8-26(9-6-16)13-18-3-2-4-20(22)21(18)23/h2-4,11,16-17H,5-10,12-14H2,1H3,(H,24,25)
• InChIKey: BQYLMYVXMAJXDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9396183
• LogD (pH = 7.4): 1.3541144
• Log P: 3.0255365
• 摩尔折射率: 105.4896 cm^3
• 极化性: 39.651512 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.0
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5