2-(4-butylpiperazine-1-carbonyl)-4-(1-methyl-1H-pyrrole-2-carbonyl)morpholine

• ChemBase编号: 490729
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(c1n(ccc1)C)N1CC(C(=O)N2CCN(CC2)CCCC)OCC1
• Canonical SMILES: CCCCN1CCN(CC1)C(=O)C1OCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H30N4O3/c1-3-4-8-21-9-11-22(12-10-21)19(25)17-15-23(13-14-26-17)18(24)16-6-5-7-20(16)2/h5-7,17H,3-4,8-15H2,1-2H3
• InChIKey: DPASHLHCMWKTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butylpiperazine-1-carbonyl)-4-(1-methyl-1H-pyrrole-2-carbonyl)morpholine
• IUPAC传统名: 2-(4-butylpiperazine-1-carbonyl)-4-(1-methylpyrrole-2-carbonyl)morpholine
• 别名: 2-[(4-butyl-1-piperazinyl)carbonyl]-4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 17.605198
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2469667
• LogD (pH = 7.4): 0.40395698
• Log P: 0.7776668
• 摩尔折射率: 100.9065 cm^3
• 极化性: 38.566654 Å^3
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.91
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 5