1-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 313857
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)c(onc1C)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H30N4O2/c1-13-17(15(3)24-19-13)18(23)22-7-5-16(6-8-22)14(2)21-11-9-20(4)10-12-21/h14,16H,5-12H2,1-4H3
• InChIKey: NNBIAUXYBVRAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-(1-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-piperidinyl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6168225
• LogD (pH = 7.4): -1.2023921
• Log P: 0.7178166
• 摩尔折射率: 96.851 cm^3
• 极化性: 36.378666 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.52
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3