2-({5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol

• ChemBase编号: 505973
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)c2cnc(NCCO)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-15-12-20(8-9-21(15)13(2)3)17(23)14-5-6-16(19-11-14)18-7-10-22/h5-6,11,13,15,22H,4,7-10,12H2,1-3H3,(H,18,19)
• InChIKey: QCKISBFCVWQIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol
• IUPAC传统名: 2-{[5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridin-2-yl]amino}ethanol
• 别名: 2-({5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]pyridin-2-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.585694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4726322
• LogD (pH = 7.4): 0.35241854
• Log P: 0.99029946
• 摩尔折射率: 93.7328 cm^3
• 极化性: 35.080692 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.47
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6