3-(4-methoxy-2-methylbenzoyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 584091
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)OC)C)CCC2)n(ncc1)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C19H23N3O3/c1-13-11-15(25-3)6-7-16(13)18(23)14-5-4-10-22(12-14)19(24)17-8-9-20-21(17)2/h6-9,11,14H,4-5,10,12H2,1-3H3
• InChIKey: JAKUWHAUTNRUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-(2-methylpyrazole-3-carbonyl)piperidine
• 别名: (4-methoxy-2-methylphenyl){1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.674814
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9580917
• LogD (pH = 7.4): 1.9581065
• Log P: 1.9581068
• 摩尔折射率: 107.2601 cm^3
• 极化性: 36.002686 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.47
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3