3-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 711820
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)c3ccccc3)CC2)c(occ1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C24H31N3O3/c1-19-22(11-18-30-19)24(29)27-12-9-20(10-13-27)7-8-23(28)26-16-14-25(15-17-26)21-5-3-2-4-6-21/h2-6,11,18,20H,7-10,12-17H2,1H3
• InChIKey: MPCGXYMTJWGJHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6923282
• LogD (pH = 7.4): 2.695929
• Log P: 2.695975
• 摩尔折射率: 118.3151 cm^3
• 极化性: 44.385265 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.29
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5