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

• ChemBase编号: 428755
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)c(cc(o1)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C20H31N3O3/c1-15-13-16(2)26-19(15)20(25)23-8-4-5-17(14-23)6-7-18(24)22-11-9-21(3)10-12-22/h13,17H,4-12,14H2,1-3H3
• InChIKey: PGWSYAMUMBOSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(3,5-dimethyl-2-furoyl)-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): -0.24877428
• LogD (pH = 7.4): 1.1534108
• Log P: 1.3162313
• 摩尔折射率: 102.6583 cm^3
• 极化性: 38.79615 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.36
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4