1-methyl-4-[2-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]piperazine

• ChemBase编号: 466135
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1c(occ1CN1C(CCN2CCN(CC2)C)CCCC1)C(C)C
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1Cc1coc(n1)C(C)C
• InChI: InChI=1S/C19H34N4O/c1-16(2)19-20-17(15-24-19)14-23-8-5-4-6-18(23)7-9-22-12-10-21(3)11-13-22/h15-16,18H,4-14H2,1-3H3
• InChIKey: YXZFMLBOFKGSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]piperazine
• IUPAC传统名: 1-(2-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine
• 别名: 1-(2-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.808846
• LogD (pH = 7.4): 0.5319951
• Log P: 2.1404498
• 摩尔折射率: 99.1768 cm^3
• 极化性: 38.816227 Å^3
• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.49
• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 6