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

• ChemBase编号: 576386
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(C1CN(C2CCN(Cc3oc(cc3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-6-7-20(26-17)16-22-13-8-19(9-14-22)24-12-4-5-18(15-24)21(25)23-10-2-3-11-23/h6-7,18-19H,2-5,8-16H2,1H3
• InChIKey: AOFSQAIUEMWUKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2524862
• LogD (pH = 7.4): -1.1875494
• Log P: 1.4764818
• 摩尔折射率: 104.9769 cm^3
• 极化性: 40.49457 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4