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

• ChemBase编号: 463800
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C23H23F2N3O2/c1-30-21-8-7-16(11-20(21)25)23(29)17-5-3-9-28(13-17)14-18-12-26-27-22(18)15-4-2-6-19(24)10-15/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3,(H,26,27)
• InChIKey: QMWURRWMOVTHNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.937029
• LogD (pH = 7.4): 3.6959188
• Log P: 4.362892
• 摩尔折射率: 111.9933 cm^3
• 极化性: 43.242313 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.22
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5