2-(4-{[4-(2-ethylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 313742
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2C(CC)CCCC2)nc(oc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H28N6O2/c1-2-16-6-3-4-9-26(16)19(27)17-15-28-18(23-17)14-24-10-12-25(13-11-24)20-21-7-5-8-22-20/h5,7-8,15-16H,2-4,6,9-14H2,1H3
• InChIKey: JPAVSMIMSYYJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2-ethylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[4-(2-ethylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-[4-({4-[(2-ethyl-1-piperidinyl)carbonyl]-1,3-oxazol-2-yl}methyl)-1-piperazinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7261168
• LogD (pH = 7.4): 1.8939036
• Log P: 1.8965222
• 摩尔折射率: 107.3806 cm^3
• 极化性: 40.2885 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.23
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4