[(5-ethylfuran-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 475663
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2oc(cc2)CC)Cc2ccncc2)CC1
• Canonical SMILES: CCc1ccc(o1)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H38N4O/c1-3-24-4-5-25(30-24)20-28(18-21-6-12-26-13-7-21)19-22-8-16-29(17-9-22)23-10-14-27(2)15-11-23/h4-7,12-13,22-23H,3,8-11,14-20H2,1-2H3
• InChIKey: NMUBKESEDOIYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylfuran-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-ethylfuran-2-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(5-ethyl-2-furyl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.094415
• LogD (pH = 7.4): -1.1913986
• Log P: 2.7179866
• 摩尔折射率: 124.8412 cm^3
• 极化性: 48.415615 Å^3
• 极化表面积: 35.75 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -1.8
• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 7