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

• ChemBase编号: 561824
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(oc(cc1)COC)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(o1)COC)Cc1ccncc1
• InChI: InChI=1S/C22H33N3O3/c1-26-14-13-24-11-7-20(8-12-24)16-25(15-19-5-9-23-10-6-19)17-21-3-4-22(28-21)18-27-2/h3-6,9-10,20H,7-8,11-18H2,1-2H3
• InChIKey: ONYJAEAHKMGIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[5-(methoxymethyl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[5-(methoxymethyl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-{[5-(methoxymethyl)-2-furyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.04376
• LogD (pH = 7.4): -0.7661261
• Log P: 1.7178992
• 摩尔折射率: 112.2045 cm^3
• 极化性: 43.52494 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -0.47
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 9