1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 445336
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H27N3O3/c1-14-10-18(11-15(2)21(14)27-4)20(26)17-6-5-8-23(12-17)19(25)13-24-9-7-16(3)22-24/h7,9-11,17H,5-6,8,12-13H2,1-4H3
• InChIKey: BAHILGOKMXAKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.630953
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5024118
• LogD (pH = 7.4): 2.5032864
• Log P: 2.5032976
• 摩尔折射率: 115.8437 cm^3
• 极化性: 39.80951 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.07
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4