(2E)-3-(1H-imidazol-4-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one

• ChemBase编号: 735080
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C20H23N3O3/c1-14-10-17(26-2)6-7-18(14)20(25)15-4-3-9-23(12-15)19(24)8-5-16-11-21-13-22-16/h5-8,10-11,13,15H,3-4,9,12H2,1-2H3,(H,21,22)/b8-5+
• InChIKey: WLRFPMZOEGOJPQ-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(1H-imidazol-4-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(1H-imidazol-4-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]prop-2-en-1-one
• 别名: {1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 13.645324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.66441
• LogD (pH = 7.4): 2.2114244
• Log P: 2.230694
• 摩尔折射率: 100.7326 cm^3
• 极化性: 37.963234 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4