1-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 400661
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H30N4O3/c24-16-5-7-21(8-6-16)14-17-13-18(20-26-17)19(25)23-11-9-22(10-12-23)15-3-1-2-4-15/h13,15-16,24H,1-12,14H2
• InChIKey: QQVWUIDDXRDVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-({3-[(4-cyclopentylpiperazin-1-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9660516
• LogD (pH = 7.4): -0.06776647
• Log P: 0.40291288
• 摩尔折射率: 100.6076 cm^3
• 极化性: 38.290127 Å^3
• 极化表面积: 73.05 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: 6
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.79
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4