3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 631987
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(=O)CCC2CCN(Cc3oc(cc3)COC)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O3/c1-30-20-24-9-8-23(31-24)19-26-13-11-21(12-14-26)7-10-25(29)28-17-15-27(16-18-28)22-5-3-2-4-6-22/h2-6,8-9,21H,7,10-20H2,1H3
• InChIKey: VFGRINSIKBHPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-[3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)propanoyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03166607
• LogD (pH = 7.4): 1.7214257
• Log P: 2.8555973
• 摩尔折射率: 124.1584 cm^3
• 极化性: 47.512375 Å^3
• 极化表面积: 49.16 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: 2.08
• LOG S: -3.71
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7