N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 846033
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H31FN4O2/c1-33-23-11-10-21(24(27)18-23)19-30-16-13-22(14-17-30)31-25(12-15-28-31)29-26(32)9-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-12,15,18,22H,5,8-9,13-14,16-17,19H2,1H3,(H,29,32)
• InChIKey: QTOQEMMBTJMGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-{1-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1499255
• LogD (pH = 7.4): 3.8061218
• Log P: 4.1878943
• 摩尔折射率: 139.7449 cm^3
• 极化性: 48.82246 Å^3
• 极化表面积: 59.39 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: 4.21
• LOG S: -6.35
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8