1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one

• ChemBase编号: 579314
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C2CN(C(=O)CCc3ccc(cc3)OC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C22H32N4O2/c1-24(2)15-16-25-14-12-23-22(25)19-5-4-13-26(17-19)21(27)11-8-18-6-9-20(28-3)10-7-18/h6-7,9-10,12,14,19H,4-5,8,11,13,15-17H2,1-3H3
• InChIKey: NYNWZNVCSZKVHR-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-(4-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
• 别名: 2-(2-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2739577
• LogD (pH = 7.4): 0.6815166
• Log P: 2.210826
• 摩尔折射率: 111.9989 cm^3
• 极化性: 43.275826 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: 2.21
• LOG S: -3.89
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8