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

• ChemBase编号: 396134
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CCc2ccc(cc2)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C22H32N4O/c1-18-4-6-19(7-5-18)8-9-21(27)25-13-10-20(11-14-25)22-23-12-15-26(22)17-16-24(2)3/h4-7,12,15,20H,8-11,13-14,16-17H2,1-3H3
• InChIKey: FHOGGYAVOSIDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(4-methylphenyl)propan-1-one
• 别名: N,N-dimethyl-2-(2-{1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7701248
• LogD (pH = 7.4): 1.1948096
• Log P: 2.726011
• 摩尔折射率: 110.7309 cm^3
• 极化性: 42.53116 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7