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

• ChemBase编号: 580446
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCc2ccc(N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)26-15-13-23-22(26)19-6-5-14-25(16-19)21(27)12-9-18-7-10-20(11-8-18)24(3)4/h7-8,10-11,13,15,17,19H,5-6,9,12,14,16H2,1-4H3
• InChIKey: NPYRLAUKPMTXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: (4-{3-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4743476
• LogD (pH = 7.4): 3.202426
• Log P: 3.2312796
• 摩尔折射率: 111.1126 cm^3
• 极化性: 42.21646 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6