3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 400996
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H32N4O3/c1-18-16-21(19(2)31-18)24(30)28-11-5-6-20(17-28)8-9-23(29)27-14-12-26(13-15-27)22-7-3-4-10-25-22/h3-4,7,10,16,20H,5-6,8-9,11-15,17H2,1-2H3
• InChIKey: KXQWWLQRGSGNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2,5-dimethyl-3-furoyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4832368
• LogD (pH = 7.4): 2.308339
• Log P: 2.3502753
• 摩尔折射率: 121.5444 cm^3
• 极化性: 45.263313 Å^3
• 极化表面积: 69.89 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -4.42
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5