3-(5-fluoro-2-methoxybenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 551325
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cnn(c1)C(C)C)F
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)24-12-15(10-22-24)11-23-8-4-5-16(13-23)20(25)18-9-17(21)6-7-19(18)26-3/h6-7,9-10,12,14,16H,4-5,8,11,13H2,1-3H3
• InChIKey: OQLFBBHJBZEFLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.49

JChem

• 摩尔折射率: 111.3961 cm^3
• 极化性: 38.095257 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
• Acid pKa: 15.763468
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4445461
• LogD (pH = 7.4): 2.8956172
• Log P: 3.0841734