N-[1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 829254
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC(CC1)Cc1ccc(cc1)F)CCOc1ccccc1
• InChI: InChI=1S/C26H29FN4O3/c27-22-8-6-20(7-9-22)16-21-10-13-30(14-11-21)26(33)19-31-18-23(17-28-31)29-25(32)12-15-34-24-4-2-1-3-5-24/h1-9,17-18,21H,10-16,19H2,(H,29,32)
• InChIKey: PJJAFEZRTXUBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-(1-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3695679
• LogD (pH = 7.4): 3.3695674
• Log P: 3.3695853
• 摩尔折射率: 139.7891 cm^3
• 极化性: 48.535778 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.22
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9