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

• ChemBase编号: 538307
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)Cc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H32N4O/c1-4-5-13-26-16-12-23-22(26)19-10-14-25(15-11-19)21(27)17-18-6-8-20(9-7-18)24(2)3/h6-9,12,16,19H,4-5,10-11,13-15,17H2,1-3H3
• InChIKey: PZFCRCZKYZSCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
• 别名: (4-{2-[4-(1-butyl-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): 2.405576
• LogD (pH = 7.4): 3.1493359
• Log P: 3.1813195
• 摩尔折射率: 111.3718 cm^3
• 极化性: 42.21554 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7