4-(1-cyclopentanecarbonylpyrrolidin-3-yl)-1-[(2,3-difluorophenyl)methyl]piperidine

• ChemBase编号: 686559
• 分子式: C22H30F2N2O
• 平均质量: 376.4832064
• 单一同位素质量: 376.23262003
• SMILES: N1(C(=O)C2CCCC2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)C1CCCC1
• InChI: InChI=1S/C22H30F2N2O/c23-20-7-3-6-19(21(20)24)14-25-11-8-16(9-12-25)18-10-13-26(15-18)22(27)17-4-1-2-5-17/h3,6-7,16-18H,1-2,4-5,8-15H2
• InChIKey: XAQLFZWHTMIDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopentanecarbonylpyrrolidin-3-yl)-1-[(2,3-difluorophenyl)methyl]piperidine
• IUPAC传统名: 4-(1-cyclopentanecarbonylpyrrolidin-3-yl)-1-[(2,3-difluorophenyl)methyl]piperidine
• 别名: 4-[1-(cyclopentylcarbonyl)-3-pyrrolidinyl]-1-(2,3-difluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6469156
• LogD (pH = 7.4): 3.3560755
• Log P: 3.841336
• 摩尔折射率: 103.593 cm^3
• 极化性: 39.660374 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4