3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 786275
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(=O)CCC2CN(Cc3c(c4occc4)cccc3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C24H33N3O2/c1-25-13-15-27(16-14-25)24(28)11-10-20-6-4-12-26(18-20)19-21-7-2-3-8-22(21)23-9-5-17-29-23/h2-3,5,7-9,17,20H,4,6,10-16,18-19H2,1H3
• InChIKey: KYSNWKSOMJGGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[2-(2-furyl)benzyl]-3-piperidinyl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9226233
• LogD (pH = 7.4): 1.0193958
• Log P: 2.8938782
• 摩尔折射率: 117.2745 cm^3
• 极化性: 46.76011 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.05
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6