1-[(3-methylpyridin-2-yl)methyl]-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine

• ChemBase编号: 596986
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H28N4O2/c1-17-5-4-8-22-19(17)16-24-11-13-25(14-12-24)21(26)20-7-6-18(27-20)15-23-9-2-3-10-23/h4-8H,2-3,9-16H2,1H3
• InChIKey: SOWYLCFWIRFYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[5-(1-pyrrolidinylmethyl)-2-furoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1329261
• LogD (pH = 7.4): 0.9222495
• Log P: 1.5474938
• 摩尔折射率: 106.3067 cm^3
• 极化性: 40.498 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.27
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5