1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-(3-methoxybenzoyl)piperidine

• ChemBase编号: 589836
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(C(=O)c3cc(OC)ccc3)CCC2)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C25H29N3O2/c1-18-13-19(2)28(26-18)23-10-4-7-20(14-23)16-27-12-6-9-22(17-27)25(29)21-8-5-11-24(15-21)30-3/h4-5,7-8,10-11,13-15,22H,6,9,12,16-17H2,1-3H3
• InChIKey: WYBFQKZCHHIRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-(3-methoxybenzoyl)piperidine
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-(3-methoxybenzoyl)piperidine
• 别名: {1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-piperidinyl}(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.349659
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4437906
• LogD (pH = 7.4): 3.2168462
• Log P: 4.1569786
• 摩尔折射率: 121.2118 cm^3
• 极化性: 46.802418 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.89
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5