3-(5-fluoro-2-methoxybenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase编号: 420016
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(C(=O)C2CN(Cc3n[nH]c(c3)CC(C)C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1n[nH]c(c1)CC(C)C)F
• InChI: InChI=1S/C21H28FN3O2/c1-14(2)9-17-11-18(24-23-17)13-25-8-4-5-15(12-25)21(26)19-10-16(22)6-7-20(19)27-3/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3,(H,23,24)
• InChIKey: DKHPBTPCTZRFLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.337998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7510908
• LogD (pH = 7.4): 3.6787026
• Log P: 3.7222579
• 摩尔折射率: 105.3138 cm^3
• 极化性: 39.935154 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.33
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5