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

• ChemBase编号: 719188
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C2CN(C(=O)Cc3cc(ccc3)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C22H32N4O/c1-18-7-4-8-19(15-18)16-21(27)26-12-5-9-20(17-26)22-23-10-14-25(22)13-6-11-24(2)3/h4,7-8,10,14-15,20H,5-6,9,11-13,16-17H2,1-3H3
• InChIKey: FSPFBKWEFKRCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(3-methylphenyl)ethanone
• 别名: N,N-dimethyl-3-(2-{1-[(3-methylphenyl)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.585969
• LogD (pH = 7.4): 0.2274604
• Log P: 2.4973097
• 摩尔折射率: 110.8413 cm^3
• 极化性: 42.529964 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: 2.46
• LOG S: -3.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7