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

• ChemBase编号: 521625
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C20H22ClN3O2/c1-14-10-17(21)6-7-18(14)20(26)16-4-3-9-24(13-16)19(25)8-5-15-11-22-23(2)12-15/h5-8,10-12,16H,3-4,9,13H2,1-2H3/b8-5+
• InChIKey: QYEOZRQGDCLCGJ-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.1
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.3050091
• LogD (pH = 7.4): 3.3050783
• Log P: 3.305079
• 摩尔折射率: 115.4699 cm^3
• 极化性: 39.07192 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.452612
• 质子受体: 3