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

• ChemBase编号: 745548
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H30N4O/c1-16(2)25-14-11-22-21(25)18-9-12-24(13-10-18)20(26)15-17-5-7-19(8-6-17)23(3)4/h5-8,11,14,16,18H,9-10,12-13,15H2,1-4H3
• InChIKey: VJGKAUSPZGMAKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8675613
• LogD (pH = 7.4): 2.6004138
• Log P: 2.6308033
• 摩尔折射率: 106.6656 cm^3
• 极化性: 40.371994 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5