1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 369360
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(CC2)CCC(c2oc(cc2)C)C)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C24H39N3O2/c1-19(23-6-5-20(2)29-23)7-14-25-15-10-22(11-16-25)26-17-8-21(9-18-26)24(28)27-12-3-4-13-27/h5-6,19,21-22H,3-4,7-18H2,1-2H3
• InChIKey: ZQFJJVSAEIOORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[3-(5-methyl-2-furyl)butyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9735463
• LogD (pH = 7.4): -0.4383442
• Log P: 2.2628696
• 摩尔折射率: 119.1125 cm^3
• 极化性: 45.946613 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.21
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6