dimethyl(2-{2-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 864559
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)c2cc(ccc2)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C20H28N4O/c1-16-5-4-6-18(15-16)20(25)24-10-7-17(8-11-24)19-21-9-12-23(19)14-13-22(2)3/h4-6,9,12,15,17H,7-8,10-11,13-14H2,1-3H3
• InChIKey: MWXWIFUPNORYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(3-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(3-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(3-methylbenzoyl)-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): -1.1948589
• LogD (pH = 7.4): 0.77007544
• Log P: 2.3012772
• 摩尔折射率: 102.0785 cm^3
• 极化性: 38.623787 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5