[(4,5-dimethylfuran-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 444599
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(oc(c(c1)C)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1oc(c(c1)C)C)Cc1ccncc1
• InChI: InChI=1S/C22H33N3O2/c1-18-14-22(27-19(18)2)17-25(15-20-4-8-23-9-5-20)16-21-6-10-24(11-7-21)12-13-26-3/h4-5,8-9,14,21H,6-7,10-13,15-17H2,1-3H3
• InChIKey: KFVQJNJNLDBQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,5-dimethylfuran-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4,5-dimethylfuran-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(4,5-dimethyl-2-furyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]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): -3.2682145
• LogD (pH = 7.4): -0.00273753
• Log P: 2.635104
• 摩尔折射率: 110.9508 cm^3
• 极化性: 42.688095 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -1.41
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8