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

• ChemBase编号: 782548
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(CCC(CN(Cc2ncccn2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ncccn1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H34N4O/c1-2-6-19(5-1)25-12-8-18(9-13-25)15-24(16-20-7-3-14-26-20)17-21-22-10-4-11-23-21/h4,10-11,18-20H,1-3,5-9,12-17H2
• InChIKey: WVRUMBQIBOQAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(pyrimidin-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(pyrimidin-2-ylmethyl)amine
• 别名: 1-(1-cyclopentylpiperidin-4-yl)-N-(pyrimidin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.149853
• LogD (pH = 7.4): -0.3025004
• Log P: 2.5005143
• 摩尔折射率: 105.7127 cm^3
• 极化性: 41.40708 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.92
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7