4-(5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 785926
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(ncc(s1)CN1CC(c2n(ccn2)C)CCC1)N1CCOCC1
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H25N5OS/c1-20-6-4-18-16(20)14-3-2-5-21(12-14)13-15-11-19-17(24-15)22-7-9-23-10-8-22/h4,6,11,14H,2-3,5,7-10,12-13H2,1H3
• InChIKey: DWUCJMYNXZCXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3441576
• LogD (pH = 7.4): 0.74753326
• Log P: 1.9335486
• 摩尔折射率: 96.504 cm^3
• 极化性: 36.52403 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: -0.46
• LOG S: -0.33
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 4