1-(4-ethylpiperazin-1-yl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 334274
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)N2CCN(CC2)CC)CC1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C23H39N3O2/c1-4-24-15-17-26(18-16-24)23(27)8-6-21-10-13-25(14-11-21)12-9-19(2)22-7-5-20(3)28-22/h5,7,19,21H,4,6,8-18H2,1-3H3
• InChIKey: DMCYINWBBHCBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-(3-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.531546
• LogD (pH = 7.4): 0.35301423
• Log P: 2.6673636
• 摩尔折射率: 116.0952 cm^3
• 极化性: 44.834385 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.84
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7