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

• ChemBase编号: 459525
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c2cc(CN(Cc3ccncc3)CC3CCN(CC3)CCOC)ccc2)occc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1)c1ccco1)Cc1ccncc1
• InChI: InChI=1S/C26H33N3O2/c1-30-17-15-28-13-9-23(10-14-28)20-29(19-22-7-11-27-12-8-22)21-24-4-2-5-25(18-24)26-6-3-16-31-26/h2-8,11-12,16,18,23H,9-10,13-15,17,19-21H2,1H3
• InChIKey: JPSNHJUBIZRRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(furan-2-yl)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(furan-2-yl)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[3-(2-furyl)phenyl]-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): -2.9637394
• LogD (pH = 7.4): 0.06755284
• Log P: 3.5693467
• 摩尔折射率: 125.8961 cm^3
• 极化性: 50.16557 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -2.49
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 9