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

• ChemBase编号: 547117
• 分子式: C22H30F2N4
• 平均质量: 388.4972064
• 单一同位素质量: 388.24385342
• SMILES: c1(c(n(nc1)C)C)CN1CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCC(CC1)C1CCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H30F2N4/c1-16-20(12-25-26(16)2)15-28-11-8-18(13-28)17-6-9-27(10-7-17)14-19-4-3-5-21(23)22(19)24/h3-5,12,17-18H,6-11,13-15H2,1-2H3
• InChIKey: OQCQVVYYUZXVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-{1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[(1,5-dimethyl-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): -1.988092
• LogD (pH = 7.4): 0.9909513
• Log P: 3.2974026
• 摩尔折射率: 121.3863 cm^3
• 极化性: 41.410385 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: 3.52
• LOG S: -3.93
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5