1-(2,6-dimethylpyridin-4-yl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine

• ChemBase编号: 658542
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-13-18(14-17(2)22-16)24-9-11-25(12-10-24)21(26)20-6-5-19(27-20)15-23-7-3-4-8-23/h5-6,13-14H,3-4,7-12,15H2,1-2H3
• InChIKey: PKVJPACZHCLSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-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): -2.898786
• LogD (pH = 7.4): -0.8495904
• Log P: 1.3819879
• 摩尔折射率: 106.8566 cm^3
• 极化性: 40.03651 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: 1.51
• LOG S: -3.18
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4