(2E)-1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one

• ChemBase编号: 427367
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: Cn1ncc(c1)/C=C/C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H29N3O2/c1-23(2,3)20-10-8-18(9-11-20)22(28)19-6-5-13-26(16-19)21(27)12-7-17-14-24-25(4)15-17/h7-12,14-15,19H,5-6,13,16H2,1-4H3/b12-7+
• InChIKey: JZHDUBJMOGCWAY-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
• 别名: (4-tert-butylphenyl){1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.494797
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7325993
• LogD (pH = 7.4): 3.7326684
• Log P: 3.7326694
• 摩尔折射率: 124.2898 cm^3
• 极化性: 42.716595 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 3.91
• LOG S: -5.64
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5