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

• ChemBase编号: 408496
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(coc1C)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1coc(n1)C)C
• InChI: InChI=1S/C17H30N4O/c1-14(21-10-8-19(3)9-11-21)16-4-6-20(7-5-16)12-17-13-22-15(2)18-17/h13-14,16H,4-12H2,1-3H3
• InChIKey: RLABKMAUPAVZFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1786785
• LogD (pH = 7.4): -1.5250924
• Log P: 0.81217206
• 摩尔折射率: 89.9666 cm^3
• 极化性: 35.13086 Å^3
• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -0.42
• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 4