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

• ChemBase编号: 619603
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1(noc(c1)C)C(=O)N1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C21H33N5O3/c1-16-14-19(22-29-16)21(28)24-8-5-18(6-9-24)26-7-3-4-17(15-26)20(27)25-12-10-23(2)11-13-25/h14,17-18H,3-13,15H2,1-2H3
• InChIKey: MZKBXLBGPQLOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}piperazine
• 别名: 1'-[(5-methylisoxazol-3-yl)carbonyl]-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): -4.8291955
• LogD (pH = 7.4): -2.1305566
• Log P: -0.035451382
• 摩尔折射率: 112.4942 cm^3
• 极化性: 42.49472 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: -0.71
• LOG S: -2.85
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 3