[(1-cyclopentylpiperidin-4-yl)methyl]({[2-(difluoromethoxy)phenyl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 551905
• 分子式: C24H36F2N2O2
• 平均质量: 422.5516464
• 单一同位素质量: 422.27448484
• SMILES: N1(CCC(CN(Cc2c(OC(F)F)cccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: FC(Oc1ccccc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)F
• InChI: InChI=1S/C24H36F2N2O2/c25-24(26)30-23-10-4-1-6-20(23)17-27(18-22-9-5-15-29-22)16-19-11-13-28(14-12-19)21-7-2-3-8-21/h1,4,6,10,19,21-22,24H,2-3,5,7-9,11-18H2
• InChIKey: ASPDSDRJJZLVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(difluoromethoxy)phenyl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[2-(difluoromethoxy)phenyl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[2-(difluoromethoxy)benzyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.353998
• LogD (pH = 7.4): 1.1421939
• Log P: 4.9444275
• 摩尔折射率: 116.0098 cm^3
• 极化性: 45.096516 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.69
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9