1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 523373
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H28N4O2/c1-17-14-22-7-6-20(17)24-9-11-25(12-10-24)21(26)18-4-2-8-23(15-18)16-19-5-3-13-27-19/h3,5-7,13-14,18H,2,4,8-12,15-16H2,1H3
• InChIKey: BUTVKQGZIPBHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4-(3-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.030194
• LogD (pH = 7.4): -0.2288526
• Log P: 1.8783056
• 摩尔折射率: 106.268 cm^3
• 极化性: 40.32183 Å^3
• 极化表面积: 52.82 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: 1.69
• LOG S: -3.33
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4