(2-{2-[1-(4-methoxy-2-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 737106
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-15-18(27-4)5-6-19(16)21(26)25-10-7-17(8-11-25)20-22-9-12-24(20)14-13-23(2)3/h5-6,9,12,15,17H,7-8,10-11,13-14H2,1-4H3
• InChIKey: GCQZFORMYWAFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-methoxy-2-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-methoxy-2-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(4-methoxy-2-methylbenzoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3525302
• LogD (pH = 7.4): 0.61240417
• Log P: 2.143606
• 摩尔折射率: 108.5417 cm^3
• 极化性: 41.13982 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.37
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6