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

• ChemBase编号: 524209
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H24FN3O2/c1-13-16(10-21-22(13)2)12-23-8-4-5-15(11-23)19(24)14-6-7-18(25-3)17(20)9-14/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3
• InChIKey: NTZAJRQVAOOZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.454506
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33501217
• LogD (pH = 7.4): 2.0385823
• Log P: 2.510352
• 摩尔折射率: 107.3784 cm^3
• 极化性: 36.17975 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: 2.67
• LOG S: -2.92
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4