1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methoxybenzoyl)piperidine

• ChemBase编号: 396129
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2cc(OC)ccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O2/c1-29-22-6-2-4-18(12-22)23(28)19-5-3-11-26(16-19)14-17-13-25-27(15-17)21-9-7-20(24)8-10-21/h2,4,6-10,12-13,15,19H,3,5,11,14,16H2,1H3
• InChIKey: ISJDZMHOIZPSCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.349634
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9172426
• LogD (pH = 7.4): 3.578626
• Log P: 3.9687488
• 摩尔折射率: 111.687 cm^3
• 极化性: 42.901623 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: 4.75
• LOG S: -4.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5