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

• ChemBase编号: 353352
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)/C=C/c1nc[nH]c1
• InChI: InChI=1S/C19H20ClN3O2/c1-13-9-15(20)4-6-17(13)19(25)14-3-2-8-23(11-14)18(24)7-5-16-10-21-12-22-16/h4-7,9-10,12,14H,2-3,8,11H2,1H3,(H,21,22)/b7-5+
• InChIKey: FEKTUUPORFZGET-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.426126
• LogD (pH = 7.4): 2.9731402
• Log P: 2.9924102
• 摩尔折射率: 99.0742 cm^3
• 极化性: 37.322224 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.83
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4