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

• ChemBase编号: 322490
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C2CN(C(=O)COc3cc(ccc3)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)COc1cccc(c1)C)C
• InChI: InChI=1S/C22H32N4O2/c1-18-7-4-9-20(15-18)28-17-21(27)26-12-5-8-19(16-26)22-23-10-14-25(22)13-6-11-24(2)3/h4,7,9-10,14-15,19H,5-6,8,11-13,16-17H2,1-3H3
• InChIKey: DEUZTPMTRZLCTN-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-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(3-methylphenoxy)ethanone
• 别名: N,N-dimethyl-3-(2-{1-[(3-methylphenoxy)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 16.580109
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9034051
• LogD (pH = 7.4): -0.089975834
• Log P: 2.1798735
• 摩尔折射率: 112.0815 cm^3
• 极化性: 43.200695 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8