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

• ChemBase编号: 373800
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1([nH]nc(c1)C)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H22FN3O2/c1-12-8-15(21-20-12)11-22-7-3-4-14(10-22)18(23)13-5-6-17(24-2)16(19)9-13/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,20,21)
• InChIKey: YOZIVAKQQRRXKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.603002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7123346
• LogD (pH = 7.4): 2.0879831
• Log P: 2.2384856
• 摩尔折射率: 91.4817 cm^3
• 极化性: 34.422043 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.22
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4