[(1-cyclopentylpiperidin-4-yl)methyl][(6-fluoroquinolin-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 468638
• 分子式: C26H36FN3O
• 平均质量: 425.5819432
• 单一同位素质量: 425.28424101
• SMILES: N1(CCC(CN(Cc2nc3c(cc(cc3)F)cc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H36FN3O/c27-22-8-10-26-21(16-22)7-9-23(28-26)18-29(19-25-6-3-15-31-25)17-20-11-13-30(14-12-20)24-4-1-2-5-24/h7-10,16,20,24-25H,1-6,11-15,17-19H2
• InChIKey: CHGHPAJEQXNJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(6-fluoroquinolin-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(6-fluoroquinolin-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(6-fluoro-2-quinolinyl)methyl]-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): -1.4165386
• LogD (pH = 7.4): 1.092045
• Log P: 4.557169
• 摩尔折射率: 123.1532 cm^3
• 极化性: 49.471607 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.12
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7