[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(4,4,4-trifluorobutyl)amine

• ChemBase编号: 418073
• 分子式: C20H35F3N2O
• 平均质量: 376.4999096
• 单一同位素质量: 376.27014841
• SMILES: N1(CCC(CN(CC2OCCC2)CCCC(F)(F)F)CC1)C1CCCC1
• Canonical SMILES: FC(CCCN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)(F)F
• InChI: InChI=1S/C20H35F3N2O/c21-20(22,23)10-4-11-24(16-19-7-3-14-26-19)15-17-8-12-25(13-9-17)18-5-1-2-6-18/h17-19H,1-16H2
• InChIKey: BEQNGHIJGIHRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(4,4,4-trifluorobutyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(4,4,4-trifluorobutyl)amine
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-4,4,4-trifluoro-N-(tetrahydro-2-furanylmethyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9200048
• LogD (pH = 7.4): -1.1504443
• Log P: 3.964928
• 摩尔折射率: 99.582 cm^3
• 极化性: 38.27388 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.61
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8