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

• ChemBase编号: 849178
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(C2CN(C(=O)Cc3cc4nc([nH]c4cc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C22H30N6O/c1-16-24-19-7-6-17(13-20(19)25-16)14-21(29)28-9-4-5-18(15-28)22-23-8-10-27(22)12-11-26(2)3/h6-8,10,13,18H,4-5,9,11-12,14-15H2,1-3H3,(H,24,25)
• InChIKey: OVSIKSIUHYVFQS-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-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(2-methyl-1H-benzimidazol-5-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.677203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9080276
• LogD (pH = 7.4): -0.22633804
• Log P: 1.3332515
• 摩尔折射率: 114.2859 cm^3
• 极化性: 44.99865 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.05
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6