1-{1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 446887
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: N1(CC(N2CCCCC2)CC1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C16H26N2O/c1-2-15-6-7-16(19-15)13-17-11-8-14(12-17)18-9-4-3-5-10-18/h6-7,14H,2-5,8-13H2,1H3
• InChIKey: AIWHADLKZLFXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl}piperidine
• 别名: 1-{1-[(5-ethyl-2-furyl)methyl]pyrrolidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9647905
• LogD (pH = 7.4): 0.55662733
• Log P: 2.5141854
• 摩尔折射率: 79.393 cm^3
• 极化性: 30.814342 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.21
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4