1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine

• ChemBase编号: 525026
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cn(nc1C)C)F
• InChI: InChI=1S/C19H24FN3O2/c1-13-15(10-22(2)21-13)12-23-8-4-5-14(11-23)19(24)17-9-16(20)6-7-18(17)25-3/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3
• InChIKey: GBBWOFXNIPLQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(5-fluoro-2-methoxybenzoyl)piperidine
• 别名: {1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(5-fluoro-2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.763466
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5218737
• LogD (pH = 7.4): 2.1278522
• Log P: 2.4421606
• 摩尔折射率: 106.8202 cm^3
• 极化性: 36.180393 Å^3
• 极化表面积: 47.36 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: 2.87
• LOG S: -2.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4