1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 829009
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C2CN(C(=O)Cc3onc(c3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C18H27N5O2/c1-14-11-16(25-20-14)12-17(24)23-7-4-5-15(13-23)18-19-6-8-22(18)10-9-21(2)3/h6,8,11,15H,4-5,7,9-10,12-13H2,1-3H3
• InChIKey: SETYFLNAHAILAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(3-methylisoxazol-5-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.144943
• LogD (pH = 7.4): -1.1894642
• Log P: 0.33984524
• 摩尔折射率: 96.8457 cm^3
• 极化性: 36.679176 Å^3
• 极化表面积: 67.4 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: 0
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6