1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(2-methylphenyl)propan-1-one

• ChemBase编号: 493047
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C2CN(C(=O)CCc3c(C)cccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCc1ccccc1C)C
• InChI: InChI=1S/C22H32N4O/c1-18-7-4-5-8-19(18)10-11-21(27)26-13-6-9-20(17-26)22-23-12-14-25(22)16-15-24(2)3/h4-5,7-8,12,14,20H,6,9-11,13,15-17H2,1-3H3
• InChIKey: VTRCSVLEDYTBHB-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)-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(2-methylphenyl)propan-1-one
• 别名: N,N-dimethyl-2-(2-{1-[3-(2-methylphenyl)propanoyl]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60286504
• LogD (pH = 7.4): 1.3526093
• Log P: 2.8819187
• 摩尔折射率: 110.5769 cm^3
• 极化性: 42.531223 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7