1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2-methylphenoxy)ethan-1-one

• ChemBase编号: 509001
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)COc2c(C)cccc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)COc1ccccc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-17-6-4-5-7-19(17)27-16-20(26)24-11-8-18(9-12-24)21-22-10-13-25(21)15-14-23(2)3/h4-7,10,13,18H,8-9,11-12,14-16H2,1-3H3
• InChIKey: NYQUJPOLKVCLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(2-methylphenoxy)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(2-methylphenoxy)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.585823
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5321295
• LogD (pH = 7.4): 0.43280458
• Log P: 1.9640062
• 摩尔折射率: 107.3701 cm^3
• 极化性: 41.35961 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7