1-(4-ethylpiperazin-1-yl)-3-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 587957
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1c(cc(o1)CN1CCC(CCC(=O)N2CCN(CC2)CC)CC1)C(C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C21H36N4O2/c1-4-23-11-13-25(14-12-23)21(26)6-5-18-7-9-24(10-8-18)16-19-15-20(17(2)3)22-27-19/h15,17-18H,4-14,16H2,1-3H3
• InChIKey: ITTYMTLQFZJWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-(3-{1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-4-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.303424
• LogD (pH = 7.4): 1.0302638
• Log P: 2.1246994
• 摩尔折射率: 109.6854 cm^3
• 极化性: 42.179344 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.52
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7