1-(4-ethylpiperazin-1-yl)-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 650963
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)c1cnc(cc1)OC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1ccc(nc1)OC
• InChI: InChI=1S/C21H32N4O3/c1-3-23-12-14-24(15-13-23)20(26)7-4-17-8-10-25(11-9-17)21(27)18-5-6-19(28-2)22-16-18/h5-6,16-17H,3-4,7-15H2,1-2H3
• InChIKey: QSGVNMKGTFKNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-(3-{1-[(6-methoxypyridin-3-yl)carbonyl]piperidin-4-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.78655833
• LogD (pH = 7.4): 0.77351445
• Log P: 1.04097
• 摩尔折射率: 109.5219 cm^3
• 极化性: 41.857544 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.19
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6