1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 699970
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(c1c(cco1)C)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C21H31N3O3/c1-16-8-14-27-19(16)21(26)23-12-6-18(7-13-23)24-11-4-5-17(15-24)20(25)22-9-2-3-10-22/h8,14,17-18H,2-7,9-13,15H2,1H3
• InChIKey: GFUOZFMMNLIMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(3-methyl-2-furoyl)-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): -2.2127907
• LogD (pH = 7.4): -0.8582629
• Log P: 1.1469375
• 摩尔折射率: 105.1975 cm^3
• 极化性: 39.9859 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.59
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3