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

• ChemBase编号: 587303
• 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)[C@@H](N(C)C)Cc2ccccc2)CC1
• Canonical SMILES: CN([C@H](C(=O)N1CCC(CC1)c1nccn1C(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)26-15-12-23-21(26)19-10-13-25(14-11-19)22(27)20(24(3)4)16-18-8-6-5-7-9-18/h5-9,12,15,17,19-20H,10-11,13-14,16H2,1-4H3/t20-/m0/s1
• InChIKey: WCRDZPUTMOJFPC-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(dimethylamino)-3-phenyl-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2S)-2-(dimethylamino)-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: (2S)-1-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-N,N-dimethyl-1-oxo-3-phenylpropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07285787
• LogD (pH = 7.4): 2.378516
• Log P: 2.805009
• 摩尔折射率: 110.057 cm^3
• 极化性: 42.609406 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6