dimethyl({5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]furan-2-yl}methyl)amine

• ChemBase编号: 483652
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCNCC1C(=O)N1CCCC1)C
• InChI: InChI=1S/C17H26N4O3/c1-19(2)12-13-5-6-15(24-13)17(23)21-10-7-18-11-14(21)16(22)20-8-3-4-9-20/h5-6,14,18H,3-4,7-12H2,1-2H3
• InChIKey: SJBMDVJCQJTYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]furan-2-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]furan-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-(5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-2-furyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.836496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.228881
• LogD (pH = 7.4): -1.1626482
• Log P: -0.606899
• 摩尔折射率: 91.4828 cm^3
• 极化性: 34.96476 Å^3
• 极化表面积: 69.03 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: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.73
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 4