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

• ChemBase编号: 516778
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(ncc(s1)CN1CCC(Cn2cncc2)CC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C17H25N5OS/c1-4-20(5-2-15(1)12-21-6-3-18-14-21)13-16-11-19-17(24-16)22-7-9-23-10-8-22/h3,6,11,14-15H,1-2,4-5,7-10,12-13H2
• InChIKey: IQHDWLJGOYFEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[4-(1H-imidazol-1-ylmethyl)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): -1.4818039
• LogD (pH = 7.4): 0.62532526
• Log P: 1.6553575
• 摩尔折射率: 96.7601 cm^3
• 极化性: 36.60093 Å^3
• 极化表面积: 46.42 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: -0.37
• LOG S: -0.41
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5