1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 314424
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H22FN3O3/c1-27-18-7-6-13(9-15(18)21)19(25)14-3-2-8-24(11-14)20(26)17-10-16(22-23-17)12-4-5-12/h6-7,9-10,12,14H,2-5,8,11H2,1H3,(H,22,23)
• InChIKey: GGWMCPGQWWINBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3747604
• LogD (pH = 7.4): 2.3726938
• Log P: 2.3748777
• 摩尔折射率: 99.21 cm^3
• 极化性: 36.907654 Å^3
• 极化表面积: 75.29 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: 2.61
• LOG S: -5.01
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4