N-ethyl-1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 486546
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N(Cc1ccncc1)CC
• InChI: InChI=1S/C20H29N3O2/c1-3-23(13-17-8-10-21-11-9-17)18-5-4-12-22(14-18)15-19-6-7-20(25-19)16-24-2/h6-11,18H,3-5,12-16H2,1-2H3
• InChIKey: QLQDHYQDDVZTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-{[5-(methoxymethyl)-2-furyl]methyl}-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2869257
• LogD (pH = 7.4): 0.2930029
• Log P: 2.1184847
• 摩尔折射率: 100.8708 cm^3
• 极化性: 39.152332 Å^3
• 极化表面积: 41.74 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: 2.72
• LOG S: -1.03
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6