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

• ChemBase编号: 349515
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: c1(oc(cc1)C)c1ccc(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)cc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)c1ccc(o1)C)Cc1ccncc1
• InChI: InChI=1S/C27H35N3O2/c1-22-3-8-27(32-22)26-6-4-23(5-7-26)19-30(20-24-9-13-28-14-10-24)21-25-11-15-29(16-12-25)17-18-31-2/h3-10,13-14,25H,11-12,15-21H2,1-2H3
• InChIKey: SALFITNXXRVIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(5-methylfuran-2-yl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(5-methylfuran-2-yl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[4-(5-methyl-2-furyl)benzyl]-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): -2.6696355
• LogD (pH = 7.4): 0.47397688
• Log P: 3.768908
• 摩尔折射率: 131.0458 cm^3
• 极化性: 51.93068 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: 4.74
• LOG S: -3.21
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 9