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

• ChemBase编号: 496892
• 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)C1CCN(C(=O)CCc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)26-16-13-23-22(26)19-11-14-25(15-12-19)21(27)10-7-18-5-8-20(9-6-18)24(3)4/h5-6,8-9,13,16-17,19H,7,10-12,14-15H2,1-4H3
• InChIKey: WHCPWRCICAPVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: (4-{3-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-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): 2.3045902
• LogD (pH = 7.4): 3.0448637
• Log P: 3.075372
• 摩尔折射率: 111.2666 cm^3
• 极化性: 42.216553 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: 3.08
• LOG S: -4.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6