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

• ChemBase编号: 496226
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)C(c1ccccc1)(C)C)C
• InChI: InChI=1S/C22H32N4O/c1-22(2,19-10-6-5-7-11-19)21(27)26-13-8-9-18(17-26)20-23-12-14-25(20)16-15-24(3)4/h5-7,10-12,14,18H,8-9,13,15-17H2,1-4H3
• InChIKey: UJEQYMWMCBAFEP-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-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-methyl-2-phenylpropan-1-one
• 别名: N,N-dimethyl-2-{2-[1-(2-methyl-2-phenylpropanoyl)-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): -0.46185452
• LogD (pH = 7.4): 1.4936198
• Log P: 3.0229292
• 摩尔折射率: 110.0102 cm^3
• 极化性: 42.607533 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6