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

• ChemBase编号: 417339
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)nocc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1nocc1
• InChI: InChI=1S/C20H31N5O3/c1-22-10-12-24(13-11-22)19(26)16-3-2-7-25(15-16)17-4-8-23(9-5-17)20(27)18-6-14-28-21-18/h6,14,16-17H,2-5,7-13,15H2,1H3
• InChIKey: OCBUGPRMBWHBOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.0273647
• LogD (pH = 7.4): -2.3256278
• Log P: -0.23501271
• 摩尔折射率: 107.3445 cm^3
• 极化性: 40.73542 Å^3
• 极化表面积: 73.13 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: 6
• 质子供体: 0
• Log P: -1.17
• LOG S: -2.35
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 3