1-methyl-4-{1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine

• ChemBase编号: 743083
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)nonc1C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C20H32N6O3/c1-15-18(22-29-21-15)20(28)24-8-5-17(6-9-24)26-7-3-4-16(14-26)19(27)25-12-10-23(2)11-13-25/h16-17H,3-14H2,1-2H3
• InChIKey: XYHZESYIIPDFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 1'-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.657236
• LogD (pH = 7.4): -2.9251673
• Log P: -0.8793427
• 摩尔折射率: 110.8646 cm^3
• 极化性: 41.655018 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.66
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 3