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

• ChemBase编号: 864138
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CN(CCOC)C)CCC1
• Canonical SMILES: COCCN(CC(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C18H27N5O2S/c1-21(8-9-25-2)12-17(24)22-6-3-4-15(10-22)18-19-5-7-23(18)11-16-13-26-14-20-16/h5,7,13-15H,3-4,6,8-12H2,1-2H3
• InChIKey: HYWVMCYVLHUCHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9725008
• LogD (pH = 7.4): 0.13803233
• Log P: 0.38020498
• 摩尔折射率: 101.965 cm^3
• 极化性: 39.256714 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.73
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8