[(1-cyclopentylpiperidin-4-yl)methyl][(5-ethylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 765399
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N1(CCC(CN(Cc2oc(cc2)CC)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CCc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H38N2O2/c1-2-21-9-10-23(27-21)18-24(17-22-8-5-15-26-22)16-19-11-13-25(14-12-19)20-6-3-4-7-20/h9-10,19-20,22H,2-8,11-18H2,1H3
• InChIKey: NQGNNIKJNLTIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-ethylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(5-ethylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(5-ethyl-2-furyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4779806
• LogD (pH = 7.4): -0.01831289
• Log P: 3.9576707
• 摩尔折射率: 111.6023 cm^3
• 极化性: 43.667652 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.46
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 7