8-[(4-{2-[3-(morpholin-4-ylmethyl)phenoxy]ethyl}piperazin-1-yl)sulfonyl]quinoline

• ChemBase编号: 457302
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCN(CC1)CCOc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=S(=O)(c1cccc2c1nccc2)N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C26H32N4O4S/c31-35(32,25-8-2-5-23-6-3-9-27-26(23)25)30-12-10-28(11-13-30)16-19-34-24-7-1-4-22(20-24)21-29-14-17-33-18-15-29/h1-9,20H,10-19,21H2
• InChIKey: ACPKARLCOIVUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-{2-[3-(morpholin-4-ylmethyl)phenoxy]ethyl}piperazin-1-yl)sulfonyl]quinoline
• IUPAC传统名: 8-(4-{2-[3-(morpholin-4-ylmethyl)phenoxy]ethyl}piperazin-1-ylsulfonyl)quinoline
• 别名: 8-[(4-{2-[3-(4-morpholinylmethyl)phenoxy]ethyl}-1-piperazinyl)sulfonyl]quinoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.60705006
• LogD (pH = 7.4): 2.311339
• Log P: 2.3983488
• 摩尔折射率: 136.1501 cm^3
• 极化性: 55.034245 Å^3
• 极化表面积: 75.21 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: 8
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.16
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7