1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 843930
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(CC(N2CCCC2)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: C1CN(CC(C1)N1CCCC1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H31N3O/c1-2-10-21(9-1)18-5-3-11-22(15-18)17-7-12-20(13-8-17)16-19-6-4-14-23-19/h4,6,14,17-18H,1-3,5,7-13,15-16H2
• InChIKey: GXEHPYHWVULVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(pyrrolidin-1-yl)piperidine
• 别名: 1'-(2-furylmethyl)-3-(1-pyrrolidinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.338617
• LogD (pH = 7.4): -1.7567166
• Log P: 1.8917019
• 摩尔折射率: 95.214 cm^3
• 极化性: 37.21619 Å^3

Provided by Chembridge

• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -0.55