2-(4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 477987
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C(C)C)CCO)N1CCOCC1
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H30N4O2S/c1-14(2)21-5-4-19(12-15(21)3-8-22)13-16-11-18-17(24-16)20-6-9-23-10-7-20/h11,14-15,22H,3-10,12-13H2,1-2H3
• InChIKey: IGQGJDVEGQAQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-isopropyl-4-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3508887
• LogD (pH = 7.4): 0.423104
• Log P: 1.3297956
• 摩尔折射率: 98.615 cm^3
• 极化性: 37.940567 Å^3
• 极化表面积: 52.07 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -0.88
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 5