2-(morpholin-3-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 560226
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(c(ncc1)C1CCN(C(=O)CC2NCCOC2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CC1COCCN1
• InChI: InChI=1S/C18H25N5O2S/c24-17(9-15-11-25-8-4-19-15)22-5-1-14(2-6-22)18-20-3-7-23(18)10-16-12-26-13-21-16/h3,7,12-15,19H,1-2,4-6,8-11H2
• InChIKey: KABZOZIPANFDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-3-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-(2-oxo-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9771836
• LogD (pH = 7.4): -0.6330038
• Log P: -0.033495553
• 摩尔折射率: 99.2249 cm^3
• 极化性: 38.53879 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5